5NV9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium citrate pH 5, 0.2-0.5M potassium chloride, 30-40% pentaerythritol propoxylate (5/4/PO/OH)

Crystal Properties
Matthews coefficient	Solvent content
3.19	61.48

Symmetry
Space Group	C 1 2 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 PILATUS3 S 6M		2015-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.97858	Diamond	I24

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	1.95	78.4	99.2	6.43	3.24		49833

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	1.95	78.4	47316	2536	99.22	0.20104	0.19882	0.24346	RANDOM	29.973

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]
2.91		0.17	-1.27		-1.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.932
r_dihedral_angle_4_deg	15.148
r_dihedral_angle_3_deg	14.169
r_long_range_B_refined	6.322
r_long_range_B_other	6.131
r_dihedral_angle_1_deg	5.626
r_scangle_other	4.268
r_scbond_it	2.995
r_scbond_other	2.954
r_mcangle_other	2.935

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.932
r_dihedral_angle_4_deg	15.148
r_dihedral_angle_3_deg	14.169
r_long_range_B_refined	6.322
r_long_range_B_other	6.131
r_dihedral_angle_1_deg	5.626
r_scangle_other	4.268
r_scbond_it	2.995
r_scbond_other	2.954
r_mcangle_other	2.935
r_mcangle_it	2.934
r_mcbond_it	2.111
r_mcbond_other	2.107
r_angle_refined_deg	1.735
r_angle_other_deg	0.925
r_chiral_restr	0.108
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
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