Experiment: 5B5S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	170mM ammonium sulfate, 28% PEG 4000, 5% glycerol, 0.5% n-octyl-beta-D-glucoside

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.39

Symmetry
Space Group	P 41 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 MX225HE		2014-05-30	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)	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	1.5	50	99	2.3	6.9		35924

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	1.5	30	34097	1789	99.11	0.14788	0.14486	0.20305	RANDOM	22.296

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]
0.15			0.15		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	40.742
r_dihedral_angle_2_deg	37.758
r_sphericity_bonded	13.607
r_dihedral_angle_4_deg	12.233
r_dihedral_angle_3_deg	11.721
r_dihedral_angle_1_deg	6.406
r_long_range_B_refined	5.615
r_long_range_B_other	5.586
r_scangle_other	5.325
r_scbond_it	4.993

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	40.742
r_dihedral_angle_2_deg	37.758
r_sphericity_bonded	13.607
r_dihedral_angle_4_deg	12.233
r_dihedral_angle_3_deg	11.721
r_dihedral_angle_1_deg	6.406
r_long_range_B_refined	5.615
r_long_range_B_other	5.586
r_scangle_other	5.325
r_scbond_it	4.993
r_scbond_other	4.924
r_rigid_bond_restr	4.087
r_mcangle_it	3.253
r_mcangle_other	3.253
r_mcbond_other	2.858
r_mcbond_it	2.855
r_angle_refined_deg	2.096
r_angle_other_deg	1.543
r_chiral_restr	0.147
r_bond_refined_d	0.023
r_gen_planes_refined	0.012
r_bond_other_d	0.003
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