6B7O

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	100 mM Na Cacodylate pH 7.0, 21% PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.72

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 PILATUS3 6M		2017-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F1	0.9789	CHESS	F1

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	1.85	68.39	100	19.28	6.413		43941

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.85	68.39	41718	2208	99.67	0.16119	0.15908	0.17	0.20077	0.21	RANDOM	31.956

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]
-0.35		0.39	-0.37		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.829
r_dihedral_angle_4_deg	22.622
r_dihedral_angle_3_deg	14.353
r_long_range_B_refined	6.065
r_long_range_B_other	6.017
r_dihedral_angle_1_deg	5.998
r_scangle_other	3.934
r_scbond_it	2.569
r_scbond_other	2.568
r_mcangle_it	2.266

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.829
r_dihedral_angle_4_deg	22.622
r_dihedral_angle_3_deg	14.353
r_long_range_B_refined	6.065
r_long_range_B_other	6.017
r_dihedral_angle_1_deg	5.998
r_scangle_other	3.934
r_scbond_it	2.569
r_scbond_other	2.568
r_mcangle_it	2.266
r_mcangle_other	2.266
r_angle_refined_deg	1.965
r_mcbond_it	1.582
r_mcbond_other	1.581
r_angle_other_deg	0.928
r_chiral_restr	0.11
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
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