9E31

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4QY4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.01 M ZnCl2 15% v/v PEG 6000 5.5% v/v ethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.53

Symmetry
Space Group	P 31

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	PIXEL	DECTRIS PILATUS3 6M		2022-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL45XU	1.0000	SPring-8	BL45XU

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	1.96	48.08	99.9	0.179	0.188	0.058	0.996	9.2	10.5		31037

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	1.96	2.01		99.5	1.195	1.255	0.384	0.805		10.5

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	1.96	48.08	29669	1354	99.83	0.1966	0.19471	0.23829	RANDOM	28.307

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]
					0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.048
r_dihedral_angle_2_deg	7.919
r_long_range_B_refined	6.281
r_long_range_B_other	6.281
r_dihedral_angle_1_deg	5.499
r_scangle_other	5.181
r_scbond_it	3.36
r_scbond_other	3.359
r_mcangle_it	3.222
r_mcangle_other	3.221

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.048
r_dihedral_angle_2_deg	7.919
r_long_range_B_refined	6.281
r_long_range_B_other	6.281
r_dihedral_angle_1_deg	5.499
r_scangle_other	5.181
r_scbond_it	3.36
r_scbond_other	3.359
r_mcangle_it	3.222
r_mcangle_other	3.221
r_mcbond_it	2.331
r_mcbond_other	2.33
r_angle_refined_deg	1.633
r_angle_other_deg	0.536
r_chiral_restr	0.082
r_gen_planes_refined	0.009
r_bond_refined_d	0.007
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