7H78

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6VUQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.42

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	100	PIXEL	DECTRIS EIGER2 XE 9M		2023-10-07		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92124	Diamond	I04-1

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	1.45	75.57	99.9	0.091	0.096	0.03	0.999	12.1	9.9		129416

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	1.45	1.47		98.9	3.837	4.135	1.521	0.317		7.2

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	1.45	75.57	119988	6287	97.57	0.18916	0.18773	0.21658	RANDOM	30.167

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]
0.31	0.15		0.31		-1.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.549
r_dihedral_angle_4_deg	19.663
r_dihedral_angle_3_deg	15.155
r_long_range_B_refined	6.86
r_long_range_B_other	6.721
r_dihedral_angle_1_deg	5.934
r_scangle_other	4.248
r_mcangle_it	2.756
r_mcangle_other	2.756
r_scbond_it	2.525

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.549
r_dihedral_angle_4_deg	19.663
r_dihedral_angle_3_deg	15.155
r_long_range_B_refined	6.86
r_long_range_B_other	6.721
r_dihedral_angle_1_deg	5.934
r_scangle_other	4.248
r_mcangle_it	2.756
r_mcangle_other	2.756
r_scbond_it	2.525
r_scbond_other	2.525
r_mcbond_other	1.741
r_mcbond_it	1.578
r_angle_refined_deg	1.468
r_angle_other_deg	1.318
r_chiral_restr	0.074
r_gen_planes_refined	0.008
r_bond_refined_d	0.007
r_gen_planes_other	0.002
r_bond_other_d	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