9AVQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8UH5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	3% DMSO or 0.1 M MES pH 6.8, 15% PEG 6000

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 EIGER X 16M		2022-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1	SPring-8	BL41XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim 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	2.58	45.74	99.9	0.674	0.679	0.979	12.7	66.5		10338

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	2.58	2.74	100		0.649	2.74	70

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	2.58	41.98	9786	531	99.95	0.18313	0.17964	0.24369	RANDOM	27.918

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]
-2.02			-0.19		2.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.924
r_dihedral_angle_2_deg	9.295
r_dihedral_angle_1_deg	7.717
r_long_range_B_refined	6.732
r_long_range_B_other	6.731
r_scangle_other	4.683
r_mcangle_other	3.869
r_mcangle_it	3.868
r_scbond_it	2.889
r_scbond_other	2.888

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.924
r_dihedral_angle_2_deg	9.295
r_dihedral_angle_1_deg	7.717
r_long_range_B_refined	6.732
r_long_range_B_other	6.731
r_scangle_other	4.683
r_mcangle_other	3.869
r_mcangle_it	3.868
r_scbond_it	2.889
r_scbond_other	2.888
r_mcbond_it	2.369
r_mcbond_other	2.333
r_angle_refined_deg	1.707
r_angle_other_deg	0.576
r_chiral_restr	0.077
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
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