9J0V

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, HANGING DROP		288	0.1M Ammonium acetate, 0.1M Bis-tris pH 5.5, 17% PEG 10000

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.52

Symmetry
Space Group	P 21 21 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 16M		2021-11-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.88560	ESRF	ID23-1

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	1.79	40.81	98.8	0.047	0.056	0.028	0.998	13.4	3.6		24352

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	1.79	1.83		96.2	0.67	0.787	0.405	0.686		3.4

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	1.79	40.81	23150	1146	98.51	0.19522	0.19325	0.23575	RANDOM	38.029

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]
-0.15			-0.8		0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.653
r_dihedral_angle_4_deg	18.155
r_dihedral_angle_3_deg	15.413
r_long_range_B_other	9.677
r_long_range_B_refined	9.664
r_scangle_other	7.953
r_dihedral_angle_1_deg	7.366
r_mcangle_it	6.148
r_mcangle_other	6.146
r_scbond_it	5.892

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.653
r_dihedral_angle_4_deg	18.155
r_dihedral_angle_3_deg	15.413
r_long_range_B_other	9.677
r_long_range_B_refined	9.664
r_scangle_other	7.953
r_dihedral_angle_1_deg	7.366
r_mcangle_it	6.148
r_mcangle_other	6.146
r_scbond_it	5.892
r_scbond_other	5.889
r_mcbond_other	4.779
r_mcbond_it	4.776
r_angle_refined_deg	2.1
r_angle_other_deg	1.501
r_chiral_restr	0.105
r_bond_refined_d	0.016
r_gen_planes_refined	0.013
r_gen_planes_other	0.004
r_bond_other_d	0.003
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