Experiment: 7ZT5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5U6Q

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

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.07

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		2020-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	2.09	58.85	99.77	0.091	0.094	0.024	1	14.9	15		67006

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	2.09	2.13	97.04		4.97	5.164	1.383	0.344	0.5	13.6

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	5U6Q	2.09	58.85	63556	3384	99.66	0.22714	0.22507	0.26607	RANDOM	69.852

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]
-0.01			1.24		-1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.287
r_dihedral_angle_4_deg	20.431
r_dihedral_angle_3_deg	16.175
r_dihedral_angle_1_deg	7.659
r_long_range_B_refined	4.828
r_long_range_B_other	4.821
r_scangle_other	2.916
r_mcangle_it	2.863
r_mcangle_other	2.863
r_scbond_it	1.849

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.287
r_dihedral_angle_4_deg	20.431
r_dihedral_angle_3_deg	16.175
r_dihedral_angle_1_deg	7.659
r_long_range_B_refined	4.828
r_long_range_B_other	4.821
r_scangle_other	2.916
r_mcangle_it	2.863
r_mcangle_other	2.863
r_scbond_it	1.849
r_scbond_other	1.846
r_mcbond_it	1.816
r_mcbond_other	1.815
r_angle_refined_deg	1.479
r_angle_other_deg	1.203
r_chiral_restr	0.06
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_bond_other_d	0.003
r_gen_planes_other	0.002
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