8QMN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		in-house model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 4000, Tris pH 8, LiSO4

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.34

Symmetry
Space Group	P 21 21 2

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 2M		2023-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM07	0.97951	ESRF	BM07

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.48	54	98.5	0.999	13.12	6.4		62674

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.48	1.52			0.257

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	1.48	53.91	59575	3131	98.75	0.13528	0.13309	0.17695	RANDOM	21.466

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]
-1.83			2.26		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.72
r_dihedral_angle_1_deg	5.961
r_dihedral_angle_2_deg	5.886
r_long_range_B_refined	4.676
r_long_range_B_other	3.898
r_rigid_bond_restr	3.299
r_scangle_other	2.244
r_angle_refined_deg	1.812
r_mcangle_it	1.789
r_mcangle_other	1.789

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.72
r_dihedral_angle_1_deg	5.961
r_dihedral_angle_2_deg	5.886
r_long_range_B_refined	4.676
r_long_range_B_other	3.898
r_rigid_bond_restr	3.299
r_scangle_other	2.244
r_angle_refined_deg	1.812
r_mcangle_it	1.789
r_mcangle_other	1.789
r_scbond_it	1.623
r_scbond_other	1.619
r_mcbond_it	1.316
r_mcbond_other	1.315
r_angle_other_deg	0.697
r_chiral_restr	0.12
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.003
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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