8FV7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5TKV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1 M TRIS-Cl pH 8.0 (room temperature), 5 mM magnesium chloride, 1.15 - 1.4 M ammonium sulfate, 15 mg/mL CTPS.

Crystal Properties
Matthews coefficient	Solvent content
4.54	72.94

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX-300		2021-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08B1-1	1.6532	CLSI	08B1-1

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	2.08	83.126	100	0.135	0.141	0.04	0.994	12.4	12.5		133846			35.3

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	2.08	2.15	100		1.862	1.944	0.556	0.684	0.8	12

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	5TKV	2.08	83.126	133740	6615	99.81	0.204	0.203	0.2215	39.846

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]
-1.406			2.187		-0.781

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.235
r_dihedral_angle_4_deg	13.454
r_dihedral_angle_3_deg	12.6
r_dihedral_angle_1_deg	5.727
r_lrange_it	4.713
r_lrange_other	4.498
r_scangle_it	2.347
r_scangle_other	2.347
r_mcangle_it	2.344
r_mcangle_other	2.344

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.235
r_dihedral_angle_4_deg	13.454
r_dihedral_angle_3_deg	12.6
r_dihedral_angle_1_deg	5.727
r_lrange_it	4.713
r_lrange_other	4.498
r_scangle_it	2.347
r_scangle_other	2.347
r_mcangle_it	2.344
r_mcangle_other	2.344
r_scbond_it	1.351
r_scbond_other	1.351
r_mcbond_it	1.342
r_mcbond_other	1.342
r_angle_refined_deg	1.178
r_angle_other_deg	1.097
r_nbd_refined	0.17
r_symmetry_nbd_other	0.159
r_nbd_other	0.156
r_nbtor_refined	0.143
r_xyhbond_nbd_refined	0.123
r_metal_ion_refined	0.111
r_symmetry_xyhbond_nbd_refined	0.1
r_symmetry_nbd_refined	0.097
r_symmetry_nbtor_other	0.068
r_chiral_restr	0.045
r_gen_planes_refined	0.003
r_bond_refined_d	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001