Experiment: 3OBP

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	liquide diffusion in gel phase	10.5	290	SOLUTION A (0.1 ML): 50MM TRIS BUFFER, SATURATED WITH ACID URIC, 10% PEG 8000, PH 10.5, 0.5 MM AGAROSE IN CAPPILARY (HALF FILLING), SET AS A GEL (BY COOLING FROM 323 K TO ROOM TEMP). SOLUTION B (0.1 ML): 20 MG/ML PROTEIN, SAME BUFFER, SET IN CONTACT WITHIN THE CAPILLARY WITH SOL.A. CRYSTALS DEVELOP IN THE GEL PHASE BY SLOW DIFFUSION. ALL SOLUTION DEGASED, CRYSTALLIZATIONS UNDER ARGON ATMOSPHERE (ANAEROBIC CONDITIONS), liquide diffusion in gel phase, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.56

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 79.853	�� = 90
b = 96.29	�� = 90
c = 105.737	�� = 90

Symmetry
Space Group	I 2 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	291	CCD	ADSC QUANTUM 315r	BENT MIRROR	2008-07-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.979	ESRF	BM30A

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	1.5	26.7	99.4	0.068	18.1	4.6		64921	2	4

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	1.5	1.55	86.17		0.232	3.9	3.9	6068

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	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	FOURIER SYNTHESIS	FREE R	PDB ENTRY 2ICQ	1.5	10	4	2	64760	60335	3883	99.4	0.2302	0.2277	0.2201	0.2492	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
9	2314	2625

RMS Deviations
Key	Refinement Restraint Deviation
s_angle_d	0.076
s_non_zero_chiral_vol	0.057
s_zero_chiral_vol	0.05
s_anti_bump_dis_restr	0.049
s_bond_d	0.03
s_from_restr_planes	0.027
s_similar_dist
s_rigid_bond_adp_cmpnt
s_similar_adp_cmpnt
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2362
Nucleic Acid Atoms
Solvent Atoms	250
Heterogen Atoms	13

Software

Software
Software Name	Purpose
ADSC	data collection
SHELXL-97	refinement
MOSFLM	data reduction
SCALA	data scaling
TRUNCATE	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.