Experiment: 6I79

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293.15	15.00 %w/v PEG 3350, 0.50 M MG FORMATE

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.29

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 PILATUS 6M		2017-04-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.99999	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.63	54.85	95.4	0.042	16.78	3.8		59623

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.63	1.88	87.1		0.601		3.2

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.63	54.85	56164	3459	95.38	0.16559	0.16241	0.21655	RANDOM	31.359

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		-0.77	-0.57		-1.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.81
r_sphericity_free	18.723
r_dihedral_angle_4_deg	18
r_dihedral_angle_3_deg	10.686
r_rigid_bond_restr	6.99
r_sphericity_bonded	6.863
r_dihedral_angle_1_deg	6.045
r_long_range_B_refined	3.861
r_long_range_B_other	3.86
r_scangle_other	3.689

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.81
r_sphericity_free	18.723
r_dihedral_angle_4_deg	18
r_dihedral_angle_3_deg	10.686
r_rigid_bond_restr	6.99
r_sphericity_bonded	6.863
r_dihedral_angle_1_deg	6.045
r_long_range_B_refined	3.861
r_long_range_B_other	3.86
r_scangle_other	3.689
r_scbond_it	3.557
r_scbond_other	3.557
r_mcangle_other	3.433
r_mcangle_it	3.413
r_mcbond_it	3.088
r_mcbond_other	3.052
r_angle_refined_deg	1.562
r_angle_other_deg	1.411
r_chiral_restr	0.076
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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