4DUV

E. coli (lacZ) beta-galactosidase (G974A) 2-deoxy-galactosyl-enzyme and bis-Tris complex

PDB DOI: https://doi.org/10.2210/pdb4DUV/pdb

Classification: HYDROLASE
Organism(s): Escherichia coli K-12
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2012-02-22 Released: 2013-04-03
Deposition Author(s): Wheatley, R.W., Lo, S., Janzcewicz, L.J., Dugdale, M.L., Huber, R.E.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.10 Å
R-Value Free: 0.206
R-Value Work: 0.158
R-Value Observed: 0.159

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

The Glucose Acceptor site of lacZ beta-galactosidase for the synthesis of allolactose - the natural inducer of the lac operon

Wheatley, R.W., Lo, S., Janzcewicz, L.J., Dugdale, M.L., Huber, R.E.

To be published.

Macromolecule Content

Total Structure Weight: 488.14 kDa
Atom Count: 37,231
Modelled Residue Count: 4,073
Deposited Residue Count: 4,208
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Beta-galactosidase	A, B, C, D	1,052	Escherichia coli K-12	Mutation(s): 1 Gene Names: b0344, JW0335, lacZ EC: 3.2.1.23
UniProt
Find proteins for P00722 (Escherichia coli (strain K12)) Explore P00722 Go to UniProtKB: P00722
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00722
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BTB Query on BTB Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain GA [auth B] SDF format, chain NB [auth C] SDF format, chain UC [auth D] MOL2 format, chain F [auth A] MOL2 format, chain GA [auth B] MOL2 format, chain NB [auth C] MOL2 format, chain UC [auth D] mmCIF format, chain F [auth A] mmCIF format, chain GA [auth B] mmCIF format, chain NB [auth C] mmCIF format, chain UC [auth D]	F [auth A], GA [auth B], NB [auth C], UC [auth D]	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₈ H₁₉ N O₅ OWMVSZAMULFTJU-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain GA [auth B] Focus chain NB [auth C] Focus chain UC [auth D] Interactions & Density Focus chain F [auth A] Focus chain GA [auth B] Focus chain NB [auth C] Focus chain UC [auth D]
2DG Query on 2DG Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain FA [auth B] SDF format, chain MB [auth C] SDF format, chain TC [auth D] MOL2 format, chain E [auth A] MOL2 format, chain FA [auth B] MOL2 format, chain MB [auth C] MOL2 format, chain TC [auth D] mmCIF format, chain E [auth A] mmCIF format, chain FA [auth B] mmCIF format, chain MB [auth C] mmCIF format, chain TC [auth D]	E [auth A], FA [auth B], MB [auth C], TC [auth D]	2-deoxy-alpha-D-galactopyranose C₆ H₁₂ O₅ PMMURAAUARKVCB-ARQDHWQXSA-N		Interactions Focus chain E [auth A] Focus chain FA [auth B] Focus chain MB [auth C] Focus chain TC [auth D] Interactions & Density Focus chain E [auth A] Focus chain FA [auth B] Focus chain MB [auth C] Focus chain TC [auth D]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain AA [auth A] SDF format, chain AB [auth B] SDF format, chain AC [auth C] SDF format, chain BA [auth A] SDF format, chain BB [auth B] SDF format, chain BC [auth C] SDF format, chain BD [auth D] SDF format, chain CA [auth A] SDF format, chain CB [auth B] SDF format, chain CC [auth C] SDF format, chain CD [auth D] SDF format, chain DA [auth A] SDF format, chain DB [auth B] SDF format, chain DC [auth C] SDF format, chain DD [auth D] SDF format, chain EA [auth A] SDF format, chain EB [auth B] SDF format, chain EC [auth C] SDF format, chain ED [auth D] SDF format, chain FB [auth B] SDF format, chain FC [auth C] SDF format, chain FD [auth D] SDF format, chain GB [auth B] SDF format, chain GC [auth C] SDF format, chain GD [auth D] SDF format, chain HB [auth B] SDF format, chain HC [auth C] SDF format, chain HD [auth D] SDF format, chain IB [auth B] SDF format, chain IC [auth C] SDF format, chain ID [auth D] SDF format, chain JB [auth B] SDF format, chain JC [auth C] SDF format, chain JD [auth D] SDF format, chain KB [auth B] SDF format, chain KC [auth C] SDF format, chain KD [auth D] SDF format, chain LB [auth B] SDF format, chain LC [auth C] SDF format, chain LD [auth D] SDF format, chain M [auth A] SDF format, chain MC [auth C] SDF format, chain MD [auth D] SDF format, chain N [auth A] SDF format, chain NC [auth C] SDF format, chain ND [auth D] SDF format, chain O [auth A] SDF format, chain OA [auth B] SDF format, chain OC [auth C] SDF format, chain OD [auth D] SDF format, chain P [auth A] SDF format, chain PA [auth B] SDF format, chain PC [auth C] SDF format, chain PD [auth D] SDF format, chain Q [auth A] SDF format, chain QA [auth B] SDF format, chain QC [auth C] SDF format, chain QD [auth D] SDF format, chain R [auth A] SDF format, chain RA [auth B] SDF format, chain RC [auth C] SDF format, chain RD [auth D] SDF format, chain S [auth A] SDF format, chain SA [auth B] SDF format, chain SC [auth C] SDF format, chain SD [auth D] SDF format, chain T [auth A] SDF format, chain TA [auth B] SDF format, chain TD [auth D] SDF format, chain U [auth A] SDF format, chain UA [auth B] SDF format, chain UB [auth C] SDF format, chain UD [auth D] SDF format, chain V [auth A] SDF format, chain VA [auth B] SDF format, chain VB [auth C] SDF format, chain VD [auth D] SDF format, chain W [auth A] SDF format, chain WA [auth B] SDF format, chain WB [auth C] SDF format, chain WD [auth D] SDF format, chain X [auth A] SDF format, chain XA [auth B] SDF format, chain XB [auth C] SDF format, chain Y [auth A] SDF format, chain YA [auth B] SDF format, chain YB [auth C] SDF format, chain Z [auth A] SDF format, chain ZA [auth B] SDF format, chain ZB [auth C] MOL2 format, chain AA [auth A] MOL2 format, chain AB [auth B] MOL2 format, chain AC [auth C] MOL2 format, chain BA [auth A] MOL2 format, chain BB [auth B] MOL2 format, chain BC [auth C] MOL2 format, chain BD [auth D] MOL2 format, chain CA [auth A] MOL2 format, chain CB [auth B] MOL2 format, chain CC [auth C] MOL2 format, chain CD [auth D] MOL2 format, chain DA [auth A] MOL2 format, chain DB [auth B] MOL2 format, chain DC [auth C] MOL2 format, chain DD [auth D] MOL2 format, chain EA [auth A] MOL2 format, chain EB [auth B] MOL2 format, chain EC [auth C] MOL2 format, chain ED [auth D] MOL2 format, chain FB [auth B] MOL2 format, chain FC [auth C] MOL2 format, chain FD [auth D] MOL2 format, chain GB [auth B] MOL2 format, chain GC [auth C] MOL2 format, chain GD [auth D] MOL2 format, chain HB [auth B] MOL2 format, chain HC [auth C] MOL2 format, chain HD [auth D] MOL2 format, chain IB [auth B] MOL2 format, chain IC [auth C] MOL2 format, chain ID [auth D] MOL2 format, chain JB [auth B] MOL2 format, chain JC [auth C] MOL2 format, chain JD [auth D] MOL2 format, chain KB [auth B] MOL2 format, chain KC [auth C] MOL2 format, chain KD [auth D] MOL2 format, chain LB [auth B] MOL2 format, chain LC [auth C] MOL2 format, chain LD [auth D] MOL2 format, chain M [auth A] MOL2 format, chain MC [auth C] MOL2 format, chain MD [auth D] MOL2 format, chain N [auth A] MOL2 format, chain NC [auth C] MOL2 format, chain ND [auth D] MOL2 format, chain O [auth A] MOL2 format, chain OA [auth B] MOL2 format, chain OC [auth C] MOL2 format, chain OD [auth D] MOL2 format, chain P [auth A] MOL2 format, chain PA [auth B] MOL2 format, chain PC [auth C] MOL2 format, chain PD [auth D] MOL2 format, chain Q [auth A] MOL2 format, chain QA [auth B] MOL2 format, chain QC [auth C] MOL2 format, chain QD [auth D] MOL2 format, chain R [auth A] MOL2 format, chain RA [auth B] MOL2 format, chain RC [auth C] MOL2 format, chain RD [auth D] MOL2 format, chain S [auth A] MOL2 format, chain SA [auth B] MOL2 format, chain SC [auth C] MOL2 format, chain SD [auth D] MOL2 format, chain T [auth A] MOL2 format, chain TA [auth B] MOL2 format, chain TD [auth D] MOL2 format, chain U [auth A] MOL2 format, chain UA [auth B] MOL2 format, chain UB [auth C] MOL2 format, chain UD [auth D] MOL2 format, chain V [auth A] MOL2 format, chain VA [auth B] MOL2 format, chain VB [auth C] MOL2 format, chain VD [auth D] MOL2 format, chain W [auth A] MOL2 format, chain WA [auth B] MOL2 format, chain WB [auth C] MOL2 format, chain WD [auth D] MOL2 format, chain X [auth A] MOL2 format, chain XA [auth B] MOL2 format, chain XB [auth C] MOL2 format, chain Y [auth A] MOL2 format, chain YA [auth B] MOL2 format, chain YB [auth C] MOL2 format, chain Z [auth A] MOL2 format, chain ZA [auth B] MOL2 format, chain ZB [auth C] mmCIF format, chain AA [auth A] mmCIF format, chain AB [auth B] mmCIF format, chain AC [auth C] mmCIF format, chain BA [auth A] mmCIF format, chain BB [auth B] mmCIF format, chain BC [auth C] mmCIF format, chain BD [auth D] mmCIF format, chain CA [auth A] mmCIF format, chain CB [auth B] mmCIF format, chain CC [auth C] mmCIF format, chain CD [auth D] mmCIF format, chain DA [auth A] mmCIF format, chain DB [auth B] mmCIF format, chain DC [auth C] mmCIF format, chain DD [auth D] mmCIF format, chain EA [auth A] mmCIF format, chain EB [auth B] mmCIF format, chain EC [auth C] mmCIF format, chain ED [auth D] mmCIF format, chain FB [auth B] mmCIF format, chain FC [auth C] mmCIF format, chain FD [auth D] mmCIF format, chain GB [auth B] mmCIF format, chain GC [auth C] mmCIF format, chain GD [auth D] mmCIF format, chain HB [auth B] mmCIF format, chain HC [auth C] mmCIF format, chain HD [auth D] mmCIF format, chain IB [auth B] mmCIF format, chain IC [auth C] mmCIF format, chain ID [auth D] mmCIF format, chain JB [auth B] mmCIF format, chain JC [auth C] mmCIF format, chain JD [auth D] mmCIF format, chain KB [auth B] mmCIF format, chain KC [auth C] mmCIF format, chain KD [auth D] mmCIF format, chain LB [auth B] mmCIF format, chain LC [auth C] mmCIF format, chain LD [auth D] mmCIF format, chain M [auth A] mmCIF format, chain MC [auth C] mmCIF format, chain MD [auth D] mmCIF format, chain N [auth A] mmCIF format, chain NC [auth C] mmCIF format, chain ND [auth D] mmCIF format, chain O [auth A] mmCIF format, chain OA [auth B] mmCIF format, chain OC [auth C] mmCIF format, chain OD [auth D] mmCIF format, chain P [auth A] mmCIF format, chain PA [auth B] mmCIF format, chain PC [auth C] mmCIF format, chain PD [auth D] mmCIF format, chain Q [auth A] mmCIF format, chain QA [auth B] mmCIF format, chain QC [auth C] mmCIF format, chain QD [auth D] mmCIF format, chain R [auth A] mmCIF format, chain RA [auth B] mmCIF format, chain RC [auth C] mmCIF format, chain RD [auth D] mmCIF format, chain S [auth A] mmCIF format, chain SA [auth B] mmCIF format, chain SC [auth C] mmCIF format, chain SD [auth D] mmCIF format, chain T [auth A] mmCIF format, chain TA [auth B] mmCIF format, chain TD [auth D] mmCIF format, chain U [auth A] mmCIF format, chain UA [auth B] mmCIF format, chain UB [auth C] mmCIF format, chain UD [auth D] mmCIF format, chain V [auth A] mmCIF format, chain VA [auth B] mmCIF format, chain VB [auth C] mmCIF format, chain VD [auth D] mmCIF format, chain W [auth A] mmCIF format, chain WA [auth B] mmCIF format, chain WB [auth C] mmCIF format, chain WD [auth D] mmCIF format, chain X [auth A] mmCIF format, chain XA [auth B] mmCIF format, chain XB [auth C] mmCIF format, chain Y [auth A] mmCIF format, chain YA [auth B] mmCIF format, chain YB [auth C] mmCIF format, chain Z [auth A] mmCIF format, chain ZA [auth B] mmCIF format, chain ZB [auth C]	AA [auth A] AB [auth B] AC [auth C] BA [auth A] BB [auth B] AA [auth A], AB [auth B], AC [auth C], BA [auth A], BB [auth B], BC [auth C], BD [auth D], CA [auth A], CB [auth B], CC [auth C], CD [auth D], DA [auth A], DB [auth B], DC [auth C], DD [auth D], EA [auth A], EB [auth B], EC [auth C], ED [auth D], FB [auth B], FC [auth C], FD [auth D], GB [auth B], GC [auth C], GD [auth D], HB [auth B], HC [auth C], HD [auth D], IB [auth B], IC [auth C], ID [auth D], JB [auth B], JC [auth C], JD [auth D], KB [auth B], KC [auth C], KD [auth D], LB [auth B], LC [auth C], LD [auth D], M [auth A], MC [auth C], MD [auth D], N [auth A], NC [auth C], ND [auth D], O [auth A], OA [auth B], OC [auth C], OD [auth D], P [auth A], PA [auth B], PC [auth C], PD [auth D], Q [auth A], QA [auth B], QC [auth C], QD [auth D], R [auth A], RA [auth B], RC [auth C], RD [auth D], S [auth A], SA [auth B], SC [auth C], SD [auth D], T [auth A], TA [auth B], TD [auth D], U [auth A], UA [auth B], UB [auth C], UD [auth D], V [auth A], VA [auth B], VB [auth C], VD [auth D], W [auth A], WA [auth B], WB [auth C], WD [auth D], X [auth A], XA [auth B], XB [auth C], Y [auth A], YA [auth B], YB [auth C], Z [auth A], ZA [auth B], ZB [auth C]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain AA [auth A] Focus chain AB [auth B] Focus chain AC [auth C] Focus chain BA [auth A] Focus chain BB [auth B] Focus chain BC [auth C] Focus chain BD [auth D] Focus chain CA [auth A] Focus chain CB [auth B] Focus chain CC [auth C] Focus chain CD [auth D] Focus chain DA [auth A] Focus chain DB [auth B] Focus chain DC [auth C] Focus chain DD [auth D] Focus chain EA [auth A] Focus chain EB [auth B] Focus chain EC [auth C] Focus chain ED [auth D] Focus chain FB [auth B] Focus chain FC [auth C] Focus chain FD [auth D] Focus chain GB [auth B] Focus chain GC [auth C] Focus chain GD [auth D] Focus chain HB [auth B] Focus chain HC [auth C] Focus chain HD [auth D] Focus chain IB [auth B] Focus chain IC [auth C] Focus chain ID [auth D] Focus chain JB [auth B] Focus chain JC [auth C] Focus chain JD [auth D] Focus chain KB [auth B] Focus chain KC [auth C] Focus chain KD [auth D] Focus chain LB [auth B] Focus chain LC [auth C] Focus chain LD [auth D] Focus chain M [auth A] Focus chain MC [auth C] Focus chain MD [auth D] Focus chain N [auth A] Focus chain NC [auth C] Focus chain ND [auth D] Focus chain O [auth A] Focus chain OA [auth B] Focus chain OC [auth C] Focus chain OD [auth D] Focus chain P [auth A] Focus chain PA [auth B] Focus chain PC [auth C] Focus chain PD [auth D] Focus chain Q [auth A] Focus chain QA [auth B] Focus chain QC [auth C] Focus chain QD [auth D] Focus chain R [auth A] Focus chain RA [auth B] Focus chain RC [auth C] Focus chain RD [auth D] Focus chain S [auth A] Focus chain SA [auth B] Focus chain SC [auth C] Focus chain SD [auth D] Focus chain T [auth A] Focus chain TA [auth B] Focus chain TD [auth D] Focus chain U [auth A] Focus chain UA [auth B] Focus chain UB [auth C] Focus chain UD [auth D] Focus chain V [auth A] Focus chain VA [auth B] Focus chain VB [auth C] Focus chain VD [auth D] Focus chain W [auth A] Focus chain WA [auth B] Focus chain WB [auth C] Focus chain WD [auth D] Focus chain X [auth A] Focus chain XA [auth B] Focus chain XB [auth C] Focus chain Y [auth A] Focus chain YA [auth B] Focus chain YB [auth C] Focus chain Z [auth A] Focus chain ZA [auth B] Focus chain ZB [auth C] Interactions & Density Focus chain AA [auth A] Focus chain AB [auth B] Focus chain AC [auth C] Focus chain BA [auth A] Focus chain BB [auth B] Focus chain BC [auth C] Focus chain BD [auth D] Focus chain CA [auth A] Focus chain CB [auth B] Focus chain CC [auth C] Focus chain CD [auth D] Focus chain DA [auth A] Focus chain DB [auth B] Focus chain DC [auth C] Focus chain DD [auth D] Focus chain EA [auth A] Focus chain EB [auth B] Focus chain EC [auth C] Focus chain ED [auth D] Focus chain FB [auth B] Focus chain FC [auth C] Focus chain FD [auth D] Focus chain GB [auth B] Focus chain GC [auth C] Focus chain GD [auth D] Focus chain HB [auth B] Focus chain HC [auth C] Focus chain HD [auth D] Focus chain IB [auth B] Focus chain IC [auth C] Focus chain ID [auth D] Focus chain JB [auth B] Focus chain JC [auth C] Focus chain JD [auth D] Focus chain KB [auth B] Focus chain KC [auth C] Focus chain KD [auth D] Focus chain LB [auth B] Focus chain LC [auth C] Focus chain LD [auth D] Focus chain M [auth A] Focus chain MC [auth C] Focus chain MD [auth D] Focus chain N [auth A] Focus chain NC [auth C] Focus chain ND [auth D] Focus chain O [auth A] Focus chain OA [auth B] Focus chain OC [auth C] Focus chain OD [auth D] Focus chain P [auth A] Focus chain PA [auth B] Focus chain PC [auth C] Focus chain PD [auth D] Focus chain Q [auth A] Focus chain QA [auth B] Focus chain QC [auth C] Focus chain QD [auth D] Focus chain R [auth A] Focus chain RA [auth B] Focus chain RC [auth C] Focus chain RD [auth D] Focus chain S [auth A] Focus chain SA [auth B] Focus chain SC [auth C] Focus chain SD [auth D] Focus chain T [auth A] Focus chain TA [auth B] Focus chain TD [auth D] Focus chain U [auth A] Focus chain UA [auth B] Focus chain UB [auth C] Focus chain UD [auth D] Focus chain V [auth A] Focus chain VA [auth B] Focus chain VB [auth C] Focus chain VD [auth D] Focus chain W [auth A] Focus chain WA [auth B] Focus chain WB [auth C] Focus chain WD [auth D] Focus chain X [auth A] Focus chain XA [auth B] Focus chain XB [auth C] Focus chain Y [auth A] Focus chain YA [auth B] Focus chain YB [auth C] Focus chain Z [auth A] Focus chain ZA [auth B] Focus chain ZB [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain H [auth A] SDF format, chain HA [auth B] SDF format, chain IA [auth B] SDF format, chain JA [auth B] SDF format, chain OB [auth C] SDF format, chain PB [auth C] SDF format, chain VC [auth D] SDF format, chain WC [auth D] MOL2 format, chain G [auth A] MOL2 format, chain H [auth A] MOL2 format, chain HA [auth B] MOL2 format, chain IA [auth B] MOL2 format, chain JA [auth B] MOL2 format, chain OB [auth C] MOL2 format, chain PB [auth C] MOL2 format, chain VC [auth D] MOL2 format, chain WC [auth D] mmCIF format, chain G [auth A] mmCIF format, chain H [auth A] mmCIF format, chain HA [auth B] mmCIF format, chain IA [auth B] mmCIF format, chain JA [auth B] mmCIF format, chain OB [auth C] mmCIF format, chain PB [auth C] mmCIF format, chain VC [auth D] mmCIF format, chain WC [auth D]	G [auth A] H [auth A] HA [auth B] IA [auth B] JA [auth B] G [auth A], H [auth A], HA [auth B], IA [auth B], JA [auth B], OB [auth C], PB [auth C], VC [auth D], WC [auth D]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain H [auth A] Focus chain HA [auth B] Focus chain IA [auth B] Focus chain JA [auth B] Focus chain OB [auth C] Focus chain PB [auth C] Focus chain VC [auth D] Focus chain WC [auth D] Interactions & Density Focus chain G [auth A] Focus chain H [auth A] Focus chain HA [auth B] Focus chain IA [auth B] Focus chain JA [auth B] Focus chain OB [auth C] Focus chain PB [auth C] Focus chain VC [auth D] Focus chain WC [auth D]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain AD [auth D] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain KA [auth B] SDF format, chain L [auth A] SDF format, chain LA [auth B] SDF format, chain MA [auth B] SDF format, chain NA [auth B] SDF format, chain QB [auth C] SDF format, chain RB [auth C] SDF format, chain SB [auth C] SDF format, chain TB [auth C] SDF format, chain XC [auth D] SDF format, chain YC [auth D] SDF format, chain ZC [auth D] MOL2 format, chain AD [auth D] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain KA [auth B] MOL2 format, chain L [auth A] MOL2 format, chain LA [auth B] MOL2 format, chain MA [auth B] MOL2 format, chain NA [auth B] MOL2 format, chain QB [auth C] MOL2 format, chain RB [auth C] MOL2 format, chain SB [auth C] MOL2 format, chain TB [auth C] MOL2 format, chain XC [auth D] MOL2 format, chain YC [auth D] MOL2 format, chain ZC [auth D] mmCIF format, chain AD [auth D] mmCIF format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain KA [auth B] mmCIF format, chain L [auth A] mmCIF format, chain LA [auth B] mmCIF format, chain MA [auth B] mmCIF format, chain NA [auth B] mmCIF format, chain QB [auth C] mmCIF format, chain RB [auth C] mmCIF format, chain SB [auth C] mmCIF format, chain TB [auth C] mmCIF format, chain XC [auth D] mmCIF format, chain YC [auth D] mmCIF format, chain ZC [auth D]	AD [auth D] I [auth A] J [auth A] K [auth A] KA [auth B] AD [auth D], I [auth A], J [auth A], K [auth A], KA [auth B], L [auth A], LA [auth B], MA [auth B], NA [auth B], QB [auth C], RB [auth C], SB [auth C], TB [auth C], XC [auth D], YC [auth D], ZC [auth D]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain AD [auth D] Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain KA [auth B] Focus chain L [auth A] Focus chain LA [auth B] Focus chain MA [auth B] Focus chain NA [auth B] Focus chain QB [auth C] Focus chain RB [auth C] Focus chain SB [auth C] Focus chain TB [auth C] Focus chain XC [auth D] Focus chain YC [auth D] Focus chain ZC [auth D] Interactions & Density Focus chain AD [auth D] Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain KA [auth B] Focus chain L [auth A] Focus chain LA [auth B] Focus chain MA [auth B] Focus chain NA [auth B] Focus chain QB [auth C] Focus chain RB [auth C] Focus chain SB [auth C] Focus chain TB [auth C] Focus chain XC [auth D] Focus chain YC [auth D] Focus chain ZC [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.10 Å
R-Value Free: 0.206
R-Value Work: 0.158
R-Value Observed: 0.159
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 150.57	α = 90
b = 167.731	β = 90
c = 201.64	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
CNS	refinement
ADSC	data collection
MOSFLM	data reduction
SCALA	data scaling
CNS	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2013-04-03

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2013-04-03
Type: Initial release
Version 1.1: 2019-07-17
Changes: Data collection, Derived calculations, Refinement description
Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Database references, Derived calculations, Structure summary
Version 1.3: 2023-09-13
Changes: Data collection, Database references, Refinement description, Structure summary
Version 1.4: 2024-11-20
Changes: Structure summary