Experiment: 3CHB

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CHB	PDB ENTRY 2CHB

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7		SITTING DROP, pH 7.0, vapor diffusion - sitting drop

Crystal Properties
Matthews coefficient	Solvent content
1.79	31.4

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 102.124	α = 90
b = 66.176	β = 106.33
c = 78.221	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	125	IMAGE PLATE	MARRESEARCH	BENT CRYSTAL + VERTICAL MIRROR	1997-02-06	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1		SSRL	BL7-1

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	1.25	40	92	0.031	11.9	3.1		126728

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)
	1.25	1.3	84		0.272	2.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		R-FREE	PDB ENTRY 2CHB	1.25	22	123337	6491	92	0.1326	0.1326		0.18	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
12

RMS Deviations
Key	Refinement Restraint Deviation
s_from_restr_planes	0.423
s_non_zero_chiral_vol	0.073
s_anti_bump_dis_restr	0.07
s_zero_chiral_vol	0.065
s_approx_iso_adps	0.046
s_similar_adp_cmpnt	0.037
s_angle_d	0.031
s_similar_dist	0.016
s_bond_d	0.013
s_rigid_bond_adp_cmpnt	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4098
Nucleic Acid Atoms
Solvent Atoms	758
Heterogen Atoms	347

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
SHELX-96	refinement
CCP4	data scaling

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.