9DTL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		292	Protein: 8.4 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.0), 2mM Succinic acid; Screen: Classics II (A4), 0.1M SPG buffer pH 7, 25% (w/v) PEG 1500; Cryo: Reservoir.

Crystal Properties
Matthews coefficient	Solvent content
1.91	35.7

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	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	1.3	30	98.4	0.092	0.092	0.099	0.037	0.993	25	7.2		65543		-3	13.6

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	1.3	1.32	97		0.502	0.661	1.9	7

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	1.3	28.55	62134	3345	98.26	0.17314	0.17197	0.19533	RANDOM	16.357

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]
1.3			-0.88		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	8.587
r_long_range_B_refined	5.223
r_long_range_B_other	5.061
r_dihedral_angle_1_deg	4.643
r_scangle_other	3.107
r_scbond_other	1.942
r_scbond_it	1.941
r_dihedral_angle_2_deg	1.599
r_mcangle_other	1.337
r_mcangle_it	1.335

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	8.587
r_long_range_B_refined	5.223
r_long_range_B_other	5.061
r_dihedral_angle_1_deg	4.643
r_scangle_other	3.107
r_scbond_other	1.942
r_scbond_it	1.941
r_dihedral_angle_2_deg	1.599
r_mcangle_other	1.337
r_mcangle_it	1.335
r_angle_refined_deg	1.331
r_mcbond_it	0.876
r_mcbond_other	0.875
r_angle_other_deg	0.447
r_chiral_restr	0.072
r_gen_planes_refined	0.018
r_gen_planes_other	0.015
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