7ZA7

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution

Crystal Properties
Matthews coefficient	Solvent content
2.12	41.99

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 PILATUS 6M		2019-08-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.95397	Diamond	I04-1

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	1.06	39.61	93.3	0.077	0.089	0.045	0.993	12.5	6		55793

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	1.06	1.08			1.75	2.199	1.301	0.34		2.7

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	5LRQ	1.06	39.61	55724	2748	93.178	0.196	0.1954	0.2062	13.093

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]
0.523			-0.609		0.086

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.409
r_dihedral_angle_4_deg	32.141
r_dihedral_angle_3_deg	12.126
r_lrange_it	6.648
r_lrange_other	6.646
r_dihedral_angle_1_deg	6.472
r_scangle_it	4.17
r_scangle_other	4.168
r_scbond_it	3.042
r_scbond_other	3.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.409
r_dihedral_angle_4_deg	32.141
r_dihedral_angle_3_deg	12.126
r_lrange_it	6.648
r_lrange_other	6.646
r_dihedral_angle_1_deg	6.472
r_scangle_it	4.17
r_scangle_other	4.168
r_scbond_it	3.042
r_scbond_other	3.04
r_angle_refined_deg	1.914
r_mcangle_other	1.828
r_mcangle_it	1.817
r_angle_other_deg	1.588
r_mcbond_it	1.215
r_mcbond_other	1.185
r_symmetry_xyhbond_nbd_refined	0.326
r_xyhbond_nbd_refined	0.26
r_nbd_refined	0.247
r_nbd_other	0.224
r_symmetry_nbd_refined	0.218
r_nbtor_refined	0.196
r_symmetry_nbd_other	0.182
r_chiral_restr	0.115
r_symmetry_nbtor_other	0.088
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_gen_planes_other	0.002
r_bond_other_d	0.001