9F15 | pdb_00009f15

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M Na Acet, 0.1 M Na Cacod 6.5 pH, 30 %w/v PEG 8K

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.38

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 EIGER2 XE 16M		2023-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	1.93	38.75	93.41	0.16	0.166	0.045	0.998	12.29	13.1		17297

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	1.93	1.999	85.81		1.303	1.358	0.376	0.711	2.07	12.3

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	FREE R-VALUE	1.93	38.75	16439	858	93.45	0.18354	0.18051	0.183	0.24122	0.243	RANDOM	28.399

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]
0.04			-0.01		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.326
r_dihedral_angle_2_deg	11.37
r_dihedral_angle_1_deg	7.435
r_long_range_B_other	6.081
r_long_range_B_refined	6.068
r_scangle_other	4.993
r_scbond_it	3.354
r_scbond_other	3.344
r_mcangle_it	3.341
r_mcangle_other	3.339

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.326
r_dihedral_angle_2_deg	11.37
r_dihedral_angle_1_deg	7.435
r_long_range_B_other	6.081
r_long_range_B_refined	6.068
r_scangle_other	4.993
r_scbond_it	3.354
r_scbond_other	3.344
r_mcangle_it	3.341
r_mcangle_other	3.339
r_mcbond_it	2.499
r_mcbond_other	2.492
r_angle_refined_deg	1.81
r_angle_other_deg	0.587
r_chiral_restr	0.08
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
r_bond_other_d	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded