8HQR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5OT8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	1 uL 12 mg/mL protein + 1 uL 21% (w/v) PEG 1500, 0.1 M MES pH 6.0. Final crystal obtained by serial microseeding from this condition. Crystal cryoprotected in 30% (w/v) PEG 1500, 0.1 M MES pH 6.0.

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.9

Symmetry
Space Group	P 21 21 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 EIGER X 9M		2022-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL32XU	1.000	SPring-8	BL32XU

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	1.32	47.4	99.4	0.123	0.129	0.996	10.44	12.2		121098

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.32	1.4	99.1		1.411	1.476	0.709	1.16	11.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	5OT8	1.32	47.4	114968	6128	99.42	0.15094	0.1489	0.19047	RANDOM	20.203

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]
-1.4			3.6		-2.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.902
r_rigid_bond_restr	12.751
r_dihedral_angle_2_deg	10.865
r_long_range_B_refined	8.412
r_long_range_B_other	8.376
r_scangle_other	8.159
r_mcbond_it	7.82
r_mcbond_other	7.82
r_mcangle_it	7.633
r_mcangle_other	7.631

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.902
r_rigid_bond_restr	12.751
r_dihedral_angle_2_deg	10.865
r_long_range_B_refined	8.412
r_long_range_B_other	8.376
r_scangle_other	8.159
r_mcbond_it	7.82
r_mcbond_other	7.82
r_mcangle_it	7.633
r_mcangle_other	7.631
r_scbond_it	7.614
r_scbond_other	7.612
r_dihedral_angle_1_deg	5.762
r_angle_refined_deg	1.525
r_angle_other_deg	0.563
r_chiral_restr	0.083
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
r_bond_other_d	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