5BVH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 8000, NaCl, Imidazole/Malate, Sodiumdithionite

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.93

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	PIXEL	DECTRIS PILATUS 6M		2015-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.97918	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.53	38.71	96.2	0.127	11.3	7.2		301848

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	1.53	1.61	96.1		0.795	2.2	7.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	1.53	100.43	286922	14889	96.07	0.14482	0.14405	0.15971	RANDOM	13.32

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]
0.42		0.03	-0.04		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.708
r_dihedral_angle_4_deg	19.689
r_dihedral_angle_3_deg	12.765
r_dihedral_angle_1_deg	6.077
r_long_range_B_refined	3.014
r_long_range_B_other	2.75
r_angle_refined_deg	1.841
r_scangle_other	1.621
r_angle_other_deg	1.529
r_scbond_it	1.022

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.708
r_dihedral_angle_4_deg	19.689
r_dihedral_angle_3_deg	12.765
r_dihedral_angle_1_deg	6.077
r_long_range_B_refined	3.014
r_long_range_B_other	2.75
r_angle_refined_deg	1.841
r_scangle_other	1.621
r_angle_other_deg	1.529
r_scbond_it	1.022
r_scbond_other	1.022
r_mcangle_it	0.946
r_mcangle_other	0.946
r_mcbond_it	0.59
r_mcbond_other	0.59
r_chiral_restr	0.118
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded