9ART

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, 12 % w/v Polyethylene glycol 3,350

Crystal Properties
Matthews coefficient	Solvent content
2.05	40.04

Symmetry
Space Group	P 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		2023-11-02	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)	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	1.49	57.3	92.7	0.985	6.58	6.58		84234

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.49	1.51			0.453

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	1.49	57.3	80067	4166	96.22	0.19803	0.19624	0.23148	RANDOM	29.622

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]
-0.5	-0.34	-0.5	0.31	0.02	0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.754
r_dihedral_angle_2_deg	10.304
r_dihedral_angle_1_deg	7.345
r_long_range_B_refined	6.537
r_long_range_B_other	6.518
r_scangle_other	4.99
r_mcangle_it	3.255
r_mcangle_other	3.254
r_scbond_it	3.205
r_scbond_other	3.205

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.754
r_dihedral_angle_2_deg	10.304
r_dihedral_angle_1_deg	7.345
r_long_range_B_refined	6.537
r_long_range_B_other	6.518
r_scangle_other	4.99
r_mcangle_it	3.255
r_mcangle_other	3.254
r_scbond_it	3.205
r_scbond_other	3.205
r_mcbond_it	2.29
r_mcbond_other	2.282
r_angle_refined_deg	1.608
r_angle_other_deg	0.539
r_chiral_restr	0.075
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