Experiment: 6B7M

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	200 mM NaCl, 100 mM Imidazole pH 7.0, 24% PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.69

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		2017-06-17	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	1.7	67.36	99.4	25.4	3.36		108100

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	1.7	67.36	52468	2843	98.98	0.1618	0.15994	0.17	0.19565	0.2	RANDOM	26.671

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]
-0.36		-0.15	-0.06		0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.414
r_dihedral_angle_4_deg	18.67
r_dihedral_angle_3_deg	13.72
r_dihedral_angle_1_deg	6.157
r_long_range_B_refined	5.871
r_long_range_B_other	5.861
r_scangle_other	4.699
r_scbond_it	3.166
r_scbond_other	3.166
r_mcangle_it	2.177

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.414
r_dihedral_angle_4_deg	18.67
r_dihedral_angle_3_deg	13.72
r_dihedral_angle_1_deg	6.157
r_long_range_B_refined	5.871
r_long_range_B_other	5.861
r_scangle_other	4.699
r_scbond_it	3.166
r_scbond_other	3.166
r_mcangle_it	2.177
r_mcangle_other	2.177
r_angle_refined_deg	2.033
r_mcbond_it	1.639
r_mcbond_other	1.638
r_angle_other_deg	0.985
r_chiral_restr	0.126
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
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