6EV4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M potassium thiocyanate, Bis-Tris propane pH 6.5, 20% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.53

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	PIXEL	DECTRIS PILATUS 6M		2016-08-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	.9795	Diamond	I04-1

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	1.14	47.99	94.9	9.8	3.6		186270

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.14	1.181			0.807		2.4

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	1.14	47.98	176880	9349	94.85	0.14965	0.14872	0.16732	RANDOM	11.826

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]
-0.18			0.31		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.706
r_dihedral_angle_4_deg	19.605
r_long_range_B_refined	15.53
r_long_range_B_other	13.031
r_dihedral_angle_3_deg	12.256
r_dihedral_angle_1_deg	6.595
r_scangle_other	2.872
r_angle_refined_deg	2.417
r_scbond_it	2.078
r_scbond_other	2.077

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.706
r_dihedral_angle_4_deg	19.605
r_long_range_B_refined	15.53
r_long_range_B_other	13.031
r_dihedral_angle_3_deg	12.256
r_dihedral_angle_1_deg	6.595
r_scangle_other	2.872
r_angle_refined_deg	2.417
r_scbond_it	2.078
r_scbond_other	2.077
r_mcangle_it	1.536
r_mcangle_other	1.536
r_angle_other_deg	1.244
r_mcbond_it	1.084
r_mcbond_other	1.084
r_chiral_restr	0.177
r_bond_refined_d	0.026
r_gen_planes_refined	0.019
r_gen_planes_other	0.009
r_bond_other_d	0.003
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