Experiment: 8JBS

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, SITTING DROP	8.5	277	0.1M Amino acids, 0.1 M Buffer System 3 (Bicine and Tris) pH 8.5, 50% v/v Precipitant Mix 3 (Glycerol and Poly(ethylene glycol) 4000)

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.27

Symmetry
Space Group	P 31 2 1

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 16M		2021-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9762	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	108.442	100	0.163	1	12.5	20.6		29650

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.34	98.91		2.659	0.538	0.62	19.5

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	2.3	108.44	28126	1503	99.92	0.18791	0.18531	0.23609	RANDOM	59.044

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]
-2.25	-1.12		-2.25		7.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.45
r_long_range_B_other	9.876
r_long_range_B_refined	9.874
r_dihedral_angle_2_deg	9.541
r_scangle_other	8.293
r_mcangle_it	6.933
r_mcangle_other	6.933
r_dihedral_angle_1_deg	6.659
r_scbond_it	5.79
r_scbond_other	5.789

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.45
r_long_range_B_other	9.876
r_long_range_B_refined	9.874
r_dihedral_angle_2_deg	9.541
r_scangle_other	8.293
r_mcangle_it	6.933
r_mcangle_other	6.933
r_dihedral_angle_1_deg	6.659
r_scbond_it	5.79
r_scbond_other	5.789
r_mcbond_it	5.055
r_mcbond_other	5.044
r_angle_refined_deg	2.021
r_angle_other_deg	0.609
r_chiral_restr	0.092
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded