8QGF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZIY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Bis-tris propane pH 6.3, 0.1 M sodium citrate, 25% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.73	54.88

Symmetry
Space Group	H 3

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 EIGER X 16M		2020-09-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	0.978565	SOLEIL	PROXIMA 1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.32	46.66	99.4	0.137	0.152	0.067	0.995	6.4	5.1		124091

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.32	1.34	87.9		1.888	2.124	0.961	0.265	0.7	4.5

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	FOURIER SYNTHESIS	THROUGHOUT	1.32	46.66	118239	5839	99.38	0.1353	0.13401	0.16176	RANDOM	17.23

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]
0.99	0.5		0.99		-3.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.941
r_dihedral_angle_4_deg	19.342
r_dihedral_angle_3_deg	11.644
r_dihedral_angle_1_deg	7.054
r_long_range_B_refined	3.272
r_rigid_bond_restr	3.245
r_long_range_B_other	2.494
r_scangle_other	1.738
r_angle_refined_deg	1.683
r_scbond_other	1.592

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.941
r_dihedral_angle_4_deg	19.342
r_dihedral_angle_3_deg	11.644
r_dihedral_angle_1_deg	7.054
r_long_range_B_refined	3.272
r_rigid_bond_restr	3.245
r_long_range_B_other	2.494
r_scangle_other	1.738
r_angle_refined_deg	1.683
r_scbond_other	1.592
r_scbond_it	1.591
r_angle_other_deg	1.43
r_mcangle_it	1.41
r_mcangle_other	1.41
r_mcbond_it	1.126
r_mcbond_other	1.104
r_chiral_restr	0.103
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_bond_other_d	0.008
r_gen_planes_other	0.008
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_sphericity_free
r_sphericity_bonded