9FBD | pdb_00009fbd

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold	AF-Q72J81-F1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		292	LiNaK Buffer System 5 pH = 7.5 Precipitant Mix 5, both the Buffer System 5 and the Precipitant Mix 5 are available at Molecular Dimensions website

Crystal Properties
Matthews coefficient	Solvent content
3.09	60.25

Symmetry
Space Group	P 1 21 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 PILATUS3 S 6M		2023-03-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.9792	ALBA	XALOC

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	1.8	20	99.8	0.05	0.999	11.7	4		212528

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	1.8	1.9	99.6		1.628	0.459	0.9

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	1.8	19.93	203949	8537	99.74	0.20066	0.19959	0.2067	0.22601	0.2318	RANDOM	52.143

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]
-2.05		1.7	-3.39		3.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.523
r_dihedral_angle_4_deg	19.689
r_dihedral_angle_3_deg	16.239
r_long_range_B_other	9.419
r_long_range_B_refined	9.414
r_scangle_other	7.931
r_dihedral_angle_1_deg	6.159
r_mcangle_it	5.441
r_mcangle_other	5.441
r_scbond_it	5.377

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.523
r_dihedral_angle_4_deg	19.689
r_dihedral_angle_3_deg	16.239
r_long_range_B_other	9.419
r_long_range_B_refined	9.414
r_scangle_other	7.931
r_dihedral_angle_1_deg	6.159
r_mcangle_it	5.441
r_mcangle_other	5.441
r_scbond_it	5.377
r_scbond_other	5.377
r_mcbond_it	4.188
r_mcbond_other	4.187
r_angle_refined_deg	1.526
r_angle_other_deg	1.333
r_chiral_restr	0.077
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
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