1NXD

Crystal structure of MnMn Concanavalin A

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1NLS	PDB ENTRY 1NLS

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Gel Acupuncture Method (GAME)	8	293	PEG 6000, Sodium Chloride, Calcium Chloride, Manganese Chloride, Sodium Azide, Tris-HCl , pH 8, Gel Acupuncture Method (GAME), temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.24	61.78

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 101.3	α = 90
b = 118	β = 90
c = 249.5	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	AREA DETECTOR	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B	0.8423	EMBL/DESY, HAMBURG	BW7B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.84	19.61	87.5	0.021	34.6	2.88	120751	120751			21.67

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	2	66.8		0.052	16.71	2.57	24782

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1NLS	1.9	19	111372	111372	11146	95	0.184	0.201	RANDOM	18.96

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.75			-3.32		1.56

RMS Deviations
Key	Refinement Restraint Deviation
x_torsion_deg	25.9
x_scangle_it	2.77
x_scbond_it	1.88
x_mcangle_it	1.83
x_angle_deg	1.7
x_torsion_impr_deg	1.32
x_mcbond_it	1.17
x_bond_d	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7236
Nucleic Acid Atoms
Solvent Atoms	764
Heterogen Atoms	210

Software

Software
Software Name	Purpose
CNS	refinement
MAR345	data collection
XDS	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.