1GBV

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.7

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		AREA DETECTOR	SIEMENS		1993-10-10	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

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	2	6	99.6	0.06	2.3	1.46		34600		2

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2	6	34600		92.8	0.184		19.45

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	32.9
p_staggered_tor	19.1
p_planar_tor	3.7
p_scangle_it	2.132
p_scbond_it	1.421
p_mcangle_it	1.268
p_mcbond_it	0.788
p_xyhbond_nbd	0.226
p_chiral_restr	0.224
p_multtor_nbd	0.21

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.9
p_staggered_tor	19.1
p_planar_tor	3.7
p_scangle_it	2.132
p_scbond_it	1.421
p_mcangle_it	1.268
p_mcbond_it	0.788
p_xyhbond_nbd	0.226
p_chiral_restr	0.224
p_multtor_nbd	0.21
p_singtor_nbd	0.205
p_planar_d	0.044
p_angle_d	0.039
p_plane_restr	0.025
p_bond_d	0.02
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor