9MFO | pdb_00009mfo

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8SZP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Lithium sulfate, 0.1 M MES pH 6, 20% w/v PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.15

Symmetry
Space Group	P 43 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 EIGER X 16M		2023-05-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL10U2	0.97918	SSRF	BL10U2

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	3.26	38.46	99.81	0.182	0.999	15.5	25		20314

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	3.26	3.345	99.8		2.019	0.781	2.1	26.4

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3.26	38.46	20314	1024	99.81	0.23815	0.23572	0.2363	0.28825	0.2888	RANDOM	124.277

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]
2.17			2.17		-4.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.95
r_dihedral_angle_3_deg	12.992
r_dihedral_angle_4_deg	11.847
r_long_range_B_refined	7.987
r_long_range_B_other	7.987
r_mcangle_it	5.226
r_mcangle_other	5.225
r_dihedral_angle_1_deg	4.738
r_scangle_other	4.427
r_mcbond_it	3.053

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.95
r_dihedral_angle_3_deg	12.992
r_dihedral_angle_4_deg	11.847
r_long_range_B_refined	7.987
r_long_range_B_other	7.987
r_mcangle_it	5.226
r_mcangle_other	5.225
r_dihedral_angle_1_deg	4.738
r_scangle_other	4.427
r_mcbond_it	3.053
r_mcbond_other	3.053
r_scbond_it	2.475
r_scbond_other	2.467
r_angle_refined_deg	1.156
r_angle_other_deg	0.992
r_chiral_restr	0.032
r_bond_refined_d	0.002
r_gen_planes_refined	0.002
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