2VG2

Rv2361 with IPP


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8656.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.074α = 90
b = 87.074β = 90
c = 183.711γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRFESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.9575980.0912.13.5111969
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952950.471.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.9569.84106312558998.50.1870.1850.211RANDOM33.53
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]
0.120.060.12-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.9
r_dihedral_angle_4_deg17.865
r_dihedral_angle_3_deg13.075
r_dihedral_angle_1_deg6.823
r_scangle_it2.167
r_scbond_it1.503
r_angle_refined_deg1.209
r_angle_other_deg0.868
r_mcangle_it0.826
r_mcbond_it0.722
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.9
r_dihedral_angle_4_deg17.865
r_dihedral_angle_3_deg13.075
r_dihedral_angle_1_deg6.823
r_scangle_it2.167
r_scbond_it1.503
r_angle_refined_deg1.209
r_angle_other_deg0.868
r_mcangle_it0.826
r_mcbond_it0.722
r_symmetry_vdw_other0.319
r_nbd_refined0.21
r_nbd_other0.207
r_symmetry_vdw_refined0.19
r_symmetry_hbond_refined0.185
r_nbtor_refined0.178
r_xyhbond_nbd_refined0.147
r_nbtor_other0.081
r_chiral_restr0.068
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9128
Nucleic Acid Atoms
Solvent Atoms755
Heterogen Atoms153

Software

Software
Software NamePurpose
REFMACrefinement