8QYI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5MNS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		295	4.4 M sodium formate

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.56

Symmetry
Space Group	C 1 2 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		2021-03-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 11.2C	1	ELETTRA	11.2C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.3	80.33	99.8	0.104	0.999	12.1	6.5		147134

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.34			1.363	0.639

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	2.3	80.01	139909	7213	99.76	0.17555	0.17322	0.22167	RANDOM	52.496

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]
-1.22		-0.51	1.55		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.629
r_dihedral_angle_4_deg	19.805
r_dihedral_angle_3_deg	17.487
r_dihedral_angle_1_deg	7.132
r_long_range_B_refined	6.354
r_long_range_B_other	6.354
r_scangle_other	3.878
r_mcangle_it	2.983
r_mcangle_other	2.983
r_scbond_it	2.783

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.629
r_dihedral_angle_4_deg	19.805
r_dihedral_angle_3_deg	17.487
r_dihedral_angle_1_deg	7.132
r_long_range_B_refined	6.354
r_long_range_B_other	6.354
r_scangle_other	3.878
r_mcangle_it	2.983
r_mcangle_other	2.983
r_scbond_it	2.783
r_scbond_other	2.476
r_mcbond_it	1.947
r_mcbond_other	1.947
r_angle_refined_deg	1.897
r_angle_other_deg	1.35
r_chiral_restr	0.088
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_gen_planes_other	0.005
r_bond_other_d	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