Experiment: 1AL6

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		CRYSTALLIZED FROM 1.02M NA CITRATE, PH 6.0 5 MM OXALOACETATE, PH 6 2 MM N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME A.

Crystal Properties
Matthews coefficient	Solvent content
2.4	55

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 104.43	α = 90
b = 78.48	β = 78.89
c = 58.45	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	295	AREA DETECTOR	XUONG-HAMLIN MULTIWIRE	COLLIMATOR	1997-02-10	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.85	25	87	0.047	9.2	1.7		34332

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	2	78		0.155	2.3	1.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR SUBSTITUTION	PDB ENTRY 1CSH	1.85	25	34332	34332		86	0.157

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]

RMS Deviations
Key	Refinement Restraint Deviation
t_dihedral_angle_d	15.8
t_it	4.8
t_angle_deg	2.2
t_nbd	0.058
t_trig_c_planes	0.02
t_gen_planes	0.016
t_bond_d	0.014
t_incorr_chiral_ct
t_pseud_angle

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3391
Nucleic Acid Atoms
Solvent Atoms	143
Heterogen Atoms	61

Software

Software
Software Name	Purpose
TNT	refinement
SDMS	data reduction
SDMS	data scaling
TNT	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 R01GM157729.