9DSY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.3	292	Protein: 7.0 mg/ml, 0.5M Sodium chloride, 0.02M Tris-HCl (pH 8.0), 2mM Succinic acid; Screen: Classics II (H9), 0.05M Zing acetate, 20% (w/v) PEG 3350; Cryo: Reservoir.

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.7

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	CCD	MARMOSAIC 300 mm CCD		2022-04-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.35	30	95.4	0.103	0.103	0.121	0.063	0.987	13.4	3.7		55717		-3	13.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.37	92.9		0.894	0.559	2	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	SAD	THROUGHOUT	1.35	29.85	52942	2775	95.22	0.17365	0.17282	0.18922	RANDOM	20.752

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		0.02	-0.73	0.12	0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	8.356
r_long_range_B_refined	5.595
r_long_range_B_other	5.52
r_dihedral_angle_1_deg	4.31
r_scangle_other	3.484
r_dihedral_angle_2_deg	2.436
r_scbond_it	2.224
r_scbond_other	2.224
r_mcangle_it	1.58
r_mcangle_other	1.579

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	8.356
r_long_range_B_refined	5.595
r_long_range_B_other	5.52
r_dihedral_angle_1_deg	4.31
r_scangle_other	3.484
r_dihedral_angle_2_deg	2.436
r_scbond_it	2.224
r_scbond_other	2.224
r_mcangle_it	1.58
r_mcangle_other	1.579
r_angle_refined_deg	1.461
r_mcbond_it	1.022
r_mcbond_other	1.021
r_angle_other_deg	0.497
r_chiral_restr	0.082
r_gen_planes_refined	0.019
r_gen_planes_other	0.016
r_bond_refined_d	0.005
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