9ARS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8UH9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M HEPES pH 7.5, 14 % w/v Polyethylene glycol 3,350

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.66

Symmetry
Space Group	P 1 21 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 EIGER X 4M		2023-09-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS-II BEAMLINE 19-ID	0.979497	NSLS-II	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.4	45.18	98.66	0.06562	14.26	3.8		21740

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.51			0.5237

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	2.4	48.69	20612	1126	98.85	0.17991	0.17756	0.22195	RANDOM	50.338

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]
-1.56		-0.31	1.33		0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.904
r_long_range_B_refined	9.425
r_long_range_B_other	9.425
r_dihedral_angle_1_deg	7.859
r_dihedral_angle_2_deg	7.375
r_scangle_other	7.091
r_mcangle_it	5.978
r_mcangle_other	5.977
r_scbond_it	4.674
r_scbond_other	4.674

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.904
r_long_range_B_refined	9.425
r_long_range_B_other	9.425
r_dihedral_angle_1_deg	7.859
r_dihedral_angle_2_deg	7.375
r_scangle_other	7.091
r_mcangle_it	5.978
r_mcangle_other	5.977
r_scbond_it	4.674
r_scbond_other	4.674
r_mcbond_it	3.973
r_mcbond_other	3.972
r_angle_refined_deg	1.69
r_angle_other_deg	0.684
r_chiral_restr	0.076
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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