Experiment: 7VMI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7VMF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M succinic acid pH 7.0, 0.1 M bicine, 30% V/V PEG MME 550

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.69

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	103	CCD	MARMOSAIC 225 mm CCD		2019-09-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	RRCAT INDUS-2 BEAMLINE PX-BL21	0.979470	RRCAT INDUS-2	PX-BL21

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim 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	1.75	45.13	99.5	0.037	0.051	0.999	16.9	3.9		46503

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.78	99.8		0.495	0.678	0.869	2.3	4

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	7VMF	1.8	35.26	40545	2164	99.4	0.191	0.19	0.211	RANDOM	40.76

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]
-4.63		-0.41	7.64		-2.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.826
r_dihedral_angle_4_deg	20.523
r_dihedral_angle_3_deg	15.729
r_dihedral_angle_1_deg	8.091
r_long_range_B_other	6.099
r_long_range_B_refined	6.095
r_scangle_other	3.168
r_mcangle_it	2.783
r_mcangle_other	2.782
r_scbond_it	2.054

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.826
r_dihedral_angle_4_deg	20.523
r_dihedral_angle_3_deg	15.729
r_dihedral_angle_1_deg	8.091
r_long_range_B_other	6.099
r_long_range_B_refined	6.095
r_scangle_other	3.168
r_mcangle_it	2.783
r_mcangle_other	2.782
r_scbond_it	2.054
r_scbond_other	2.054
r_angle_refined_deg	1.759
r_mcbond_it	1.672
r_mcbond_other	1.665
r_angle_other_deg	1.103
r_chiral_restr	0.113
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
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