Experiment: 2VB1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.7		SITTING DROP METHOD. PROTEIN SOLUTION: 35 MG/ML HEWL, 0.02 M NA ACETATE BUFFER PH 4.7 WELL SOLUTION: 1 M NANO3, 0.1 M NA ACETATE BUFFER PH 4.7, 20 % ETHYLENE GLYCOL PROTEIN AND WELL SOLUTIONS MIXED 1:1 IN A DROP AND SEEDED

Crystal Properties
Matthews coefficient	Solvent content
1.69	26.9

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 27.07	�� = 87.98
b = 31.25	�� = 108
c = 33.76	�� = 112.11

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD	MIRRORS	2006-07-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID		APS	19-ID

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	0.65	30	97.6	0.04	36.2	7.1		187165

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	0.65	0.67	67.3		0.18	4.2	2.7

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	OTHER	FREE R-VALUE	NONE	0.65	30	187165	9365	97.5	0.0839	0.0848		0.0952	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
65	976.69	1172.99

RMS Deviations
Key	Refinement Restraint Deviation
s_non_zero_chiral_vol	0.141
s_zero_chiral_vol	0.12
s_anti_bump_dis_restr	0.098
s_approx_iso_adps	0.085
s_angle_d	0.06
s_similar_adp_cmpnt	0.041
s_similar_dist	0.04
s_from_restr_planes	0.0355
s_bond_d	0.024
s_rigid_bond_adp_cmpnt	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1001
Nucleic Acid Atoms
Solvent Atoms	170
Heterogen Atoms	52

Software

Software
Software Name	Purpose
SHELXL-97	refinement
HKL-2000	data reduction
HKL-2000	data scaling
ACORN	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.