9N1T | pdb_00009n1t

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JKS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Protein: 6.6 mg/ml, 0.25M Sodium chloride, 0.1M Tris-HCl (pH 8.0); Screen: 1.8M Ammomium sulfate, 0.2M Ammonium chloride; Soak: 24h, 1mM SRM-25-071, 10% DMSO, 1.8M Ammonium sulfate, 0.2M Ammonium chloride; Cryo: 1.8M Ammonium sulfate, 25% sucrose.

Crystal Properties
Matthews coefficient	Solvent content
1.92	35.91

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	Bi-Morph KB Mirrors	2022-02-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.12723	APS	21-ID-D

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	1.43	29.41	100	0.062	0.066	0.024	0.999	14	7.2		48766			20.81

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	1.43	1.47	100		0.889	0.959	0.356	0.761	2	7.1

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.43	28.61	46317	2384	99.92	0.13762	0.13557	0.1483	0.17647	0.1805	RANDOM	26.247

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]
-1.79			1.52		0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.159
r_dihedral_angle_1_deg	5.91
r_dihedral_angle_2_deg	5.561
r_rigid_bond_restr	4.194
r_long_range_B_refined	4.158
r_long_range_B_other	4.051
r_scangle_other	3.32
r_mcangle_it	2.958
r_mcangle_other	2.958
r_scbond_it	2.527

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.159
r_dihedral_angle_1_deg	5.91
r_dihedral_angle_2_deg	5.561
r_rigid_bond_restr	4.194
r_long_range_B_refined	4.158
r_long_range_B_other	4.051
r_scangle_other	3.32
r_mcangle_it	2.958
r_mcangle_other	2.958
r_scbond_it	2.527
r_scbond_other	2.512
r_mcbond_it	2.102
r_mcbond_other	2.102
r_angle_refined_deg	1.559
r_angle_other_deg	0.551
r_chiral_restr	0.091
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
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_sphericity_free
r_sphericity_bonded