Experiment: 7ZT2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4PJ7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Potassium thiocyanate, 0.1 M Bis-Tris Propane pH 8.5, 20 % PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
3.13	60.75

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 EIGER2 XE 16M		2020-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	2.4	59.24	99.12	0.133	0.137	0.035	0.999	13.8	15.2		44054

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	2.4	2.44	98.17		3.872	4.022	1.073	0.419	0.8

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4PJ7	2.4	59.24	41848	2160	99.01	0.21856	0.21548	0.27621	RANDOM	78.013

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]
0.78			3.36		-4.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.615
r_dihedral_angle_3_deg	18.42
r_dihedral_angle_4_deg	16.75
r_dihedral_angle_1_deg	7.823
r_long_range_B_refined	3.746
r_long_range_B_other	3.746
r_mcangle_it	2.288
r_mcangle_other	2.287
r_scangle_other	2.143
r_angle_refined_deg	1.559

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.615
r_dihedral_angle_3_deg	18.42
r_dihedral_angle_4_deg	16.75
r_dihedral_angle_1_deg	7.823
r_long_range_B_refined	3.746
r_long_range_B_other	3.746
r_mcangle_it	2.288
r_mcangle_other	2.287
r_scangle_other	2.143
r_angle_refined_deg	1.559
r_mcbond_it	1.386
r_mcbond_other	1.386
r_scbond_it	1.31
r_scbond_other	1.31
r_angle_other_deg	1.19
r_chiral_restr	0.065
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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