8FV8

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		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	1.6534	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	2.05	83.5	100	0.098	0.102	0.029	0.997	12.7	12.2		140206			38.6

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	2.05	2.12	100		1.567	1.641	0.749	0.749	0.8	10.2

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	2.05	83.5	140066	6950	99.766	0.198	0.1973	0.2159	48.089

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]
-0.504			0.396		0.107

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.989
r_dihedral_angle_4_deg	13.855
r_dihedral_angle_3_deg	13.548
r_dihedral_angle_1_deg	6.082
r_lrange_it	5.299
r_lrange_other	5.178
r_mcangle_it	2.134
r_mcangle_other	2.134
r_scangle_it	2.048
r_scangle_other	2.048

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.989
r_dihedral_angle_4_deg	13.855
r_dihedral_angle_3_deg	13.548
r_dihedral_angle_1_deg	6.082
r_lrange_it	5.299
r_lrange_other	5.178
r_mcangle_it	2.134
r_mcangle_other	2.134
r_scangle_it	2.048
r_scangle_other	2.048
r_angle_refined_deg	1.239
r_mcbond_it	1.226
r_mcbond_other	1.226
r_scbond_it	1.176
r_scbond_other	1.176
r_angle_other_deg	1.155
r_nbd_refined	0.177
r_symmetry_nbd_other	0.165
r_symmetry_nbd_refined	0.158
r_nbd_other	0.148
r_nbtor_refined	0.147
r_xyhbond_nbd_refined	0.139
r_symmetry_xyhbond_nbd_other	0.126
r_symmetry_xyhbond_nbd_refined	0.122
r_symmetry_nbtor_other	0.069
r_metal_ion_refined	0.068
r_chiral_restr	0.053
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001