Experiment: 2BVW

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.2

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	CCD	ADSC QUANTUM 4	TORROIDAL MIRROR	1998-07-06	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	1.7	20	89.6	0.078	0.078	11.4	4.4		72987

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	1.7	1.79	89.6		0.359	0.359	3.9	4.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1BVW	1.7	20	65198	72987	3313	89.6	0.175	0.226	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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	37.9
p_staggered_tor	14.5
p_planar_tor	3.7
p_scangle_it	3.401
p_scbond_it	2.449
p_mcangle_it	2.082
p_mcbond_it	1.549
p_planar_d	0.26
p_multtor_nbd	0.234
p_singtor_nbd	0.175

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	37.9
p_staggered_tor	14.5
p_planar_tor	3.7
p_scangle_it	3.401
p_scbond_it	2.449
p_mcangle_it	2.082
p_mcbond_it	1.549
p_planar_d	0.26
p_multtor_nbd	0.234
p_singtor_nbd	0.175
p_xyhbond_nbd	0.121
p_chiral_restr	0.105
p_angle_d	0.024
p_plane_restr	0.0188
p_bond_d	0.008
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor