Experiment: 8S7R

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7.5	293	0.2 M NaCl and 20% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.86

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 PILATUS 2M		2023-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.965459	ESRF	MASSIF-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	1.9	286.79	97.8	0.066	0.077	0.038	0.991	9.2	3.7		146187

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	1.9	1.93		98.7	1.253	1.457	0.724	0.423		3.8

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	1.9	143.39	138852	7243	97.56	0.1958	0.19374	0.2065	0.23456	0.2441	RANDOM	44.549

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]
2.8			-0.58		-2.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.889
r_long_range_B_refined	10.149
r_long_range_B_other	9.488
r_dihedral_angle_1_deg	7.223
r_dihedral_angle_2_deg	6.921
r_scangle_other	6.025
r_mcangle_it	4.731
r_mcangle_other	4.731
r_scbond_it	4.104
r_scbond_other	4.103

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.889
r_long_range_B_refined	10.149
r_long_range_B_other	9.488
r_dihedral_angle_1_deg	7.223
r_dihedral_angle_2_deg	6.921
r_scangle_other	6.025
r_mcangle_it	4.731
r_mcangle_other	4.731
r_scbond_it	4.104
r_scbond_other	4.103
r_mcbond_it	3.519
r_mcbond_other	3.519
r_angle_refined_deg	1.351
r_angle_other_deg	0.456
r_chiral_restr	0.065
r_gen_planes_refined	0.007
r_bond_refined_d	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