Experiment: 5BVU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.2 M Ammonium Sulfate, 23% PEG 3000, 0.1 M MES

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.22

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX-300		2014-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.9	SPring-8	BL44XU

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	1.61	50	99	0.05	34.4	3.5		102998

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	1.61	1.64	99.2		0.322	5.9	3.5

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	SAD	THROUGHOUT	1.61	50	97906	5069	98.33	0.15482	0.15378	0.17532	RANDOM	20.175

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]
-0.01			0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.134
r_dihedral_angle_4_deg	19.021
r_dihedral_angle_3_deg	12.088
r_dihedral_angle_1_deg	6.318
r_long_range_B_refined	4.625
r_long_range_B_other	4.439
r_scangle_other	2.403
r_mcangle_it	1.764
r_mcangle_other	1.764
r_scbond_it	1.503

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.134
r_dihedral_angle_4_deg	19.021
r_dihedral_angle_3_deg	12.088
r_dihedral_angle_1_deg	6.318
r_long_range_B_refined	4.625
r_long_range_B_other	4.439
r_scangle_other	2.403
r_mcangle_it	1.764
r_mcangle_other	1.764
r_scbond_it	1.503
r_scbond_other	1.503
r_angle_refined_deg	1.294
r_mcbond_it	1.077
r_mcbond_other	1.074
r_angle_other_deg	0.773
r_chiral_restr	0.08
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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