6O6Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	10% PEG 8K, 0.2 M NaCl, 0.1 M Na/K phosphate pH 6.2

Crystal Properties
Matthews coefficient	Solvent content
2.37	48

Symmetry
Space Group	C 2 2 21

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		2018-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.9791	APS	24-ID-C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.95	50	99.5	0.036	17.2	9.9		67441

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2.02

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	1.96	48.37	60862	6558	98.95	0.21083	0.20604	0.2551	RANDOM	52.683

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]
3.16			-2.51		-0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.805
r_dihedral_angle_3_deg	15.69
r_dihedral_angle_4_deg	15.369
r_dihedral_angle_1_deg	7.26
r_long_range_B_refined	7.123
r_long_range_B_other	7.123
r_scangle_other	4.984
r_mcangle_it	3.808
r_mcangle_other	3.808
r_scbond_it	3.079

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.805
r_dihedral_angle_3_deg	15.69
r_dihedral_angle_4_deg	15.369
r_dihedral_angle_1_deg	7.26
r_long_range_B_refined	7.123
r_long_range_B_other	7.123
r_scangle_other	4.984
r_mcangle_it	3.808
r_mcangle_other	3.808
r_scbond_it	3.079
r_scbond_other	3.079
r_mcbond_it	2.541
r_mcbond_other	2.541
r_angle_refined_deg	1.323
r_angle_other_deg	1.147
r_chiral_restr	0.055
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
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