Experiment: 6B7Q

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	PEG 8,000 9%, 0.1M Hepes pH7.6

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.58

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		2017-05-06	M	MAD

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	2.2	80.51	99.3	7.98	3.278		18728

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	SAD	THROUGHOUT	2.2	80.51	41829	2111	96.55	0.19731	0.19504	0.21	0.24078	0.24	RANDOM	49.494

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]
0.31		0.19	0.63		-0.85

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.248
r_dihedral_angle_4_deg	17.047
r_dihedral_angle_3_deg	16.75
r_long_range_B_refined	7.58
r_long_range_B_other	7.546
r_dihedral_angle_1_deg	6.605
r_scangle_other	4.287
r_mcangle_it	3.938
r_mcangle_other	3.937
r_scbond_it	2.632

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.248
r_dihedral_angle_4_deg	17.047
r_dihedral_angle_3_deg	16.75
r_long_range_B_refined	7.58
r_long_range_B_other	7.546
r_dihedral_angle_1_deg	6.605
r_scangle_other	4.287
r_mcangle_it	3.938
r_mcangle_other	3.937
r_scbond_it	2.632
r_scbond_other	2.632
r_mcbond_it	2.466
r_mcbond_other	2.464
r_angle_refined_deg	1.813
r_angle_other_deg	0.871
r_chiral_restr	0.1
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