Experiment: 1BVW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CB2	PDB ENTRY 1CB2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 200MM MAGNESIUM ACETATE IN 100MM TRIETHANOLAMINE BUFFER AT PH 7.0. PRECIPITANT WAS 22%. POLYETHYLENE GLYCOL 8000.

Crystal Properties
Matthews coefficient	Solvent content
2.01	42

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	TORROIDAL MIRROR	1997-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.92	20	99.7	0.063	0.063	20	3.8		90583			13.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.92	1.99	99.1		0.187	0.187	7.3	3.83

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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 1CB2	1.92	15	24262	1242	99.7	0.142	0.21	RANDOM	14.3

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
p_transverse_tor	38.8
p_staggered_tor	13.8
p_scangle_it	3.598
p_planar_tor	3.5
p_scbond_it	2.653
p_mcangle_it	2.168
p_mcbond_it	1.616
p_multtor_nbd	0.239
p_singtor_nbd	0.175
p_chiral_restr	0.099

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	38.8
p_staggered_tor	13.8
p_scangle_it	3.598
p_planar_tor	3.5
p_scbond_it	2.653
p_mcangle_it	2.168
p_mcbond_it	1.616
p_multtor_nbd	0.239
p_singtor_nbd	0.175
p_chiral_restr	0.099
p_planar_d	0.025
p_angle_d	0.023
p_plane_restr	0.0191
p_bond_d	0.008
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor