Experiment: 8S7P

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	293	0.2 M Ammonium chloride and 20% w/v PEG 3350.

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.72

Symmetry
Space Group	C 2 2 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 4M		2023-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-3	0.967700	ESRF	MASSIF-3

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	2.35	67.49	100	0.166	0.17	0.037	0.998	12.6	21.3		77772

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	2.35	2.4		99.6	3.295	3.403	0.836	0.488		16.1

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	2.35	67.49	73750	3964	99.95	0.23056	0.22789	0.2326	0.27907	0.278	RANDOM	56.108

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]
0.69			2.66		-3.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.366
r_long_range_B_refined	10.871
r_long_range_B_other	10.871
r_scangle_other	8.386
r_dihedral_angle_2_deg	8.376
r_dihedral_angle_1_deg	7.878
r_mcangle_it	7.68
r_mcangle_other	7.68
r_scbond_it	5.794
r_scbond_other	5.789

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.366
r_long_range_B_refined	10.871
r_long_range_B_other	10.871
r_scangle_other	8.386
r_dihedral_angle_2_deg	8.376
r_dihedral_angle_1_deg	7.878
r_mcangle_it	7.68
r_mcangle_other	7.68
r_scbond_it	5.794
r_scbond_other	5.789
r_mcbond_it	5.408
r_mcbond_other	5.408
r_angle_refined_deg	1.546
r_angle_other_deg	0.518
r_chiral_restr	0.072
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
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