2VG3

Rv2361 with citronellyl pyrophosphate


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8660.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.87α = 90
b = 86.87β = 90
c = 184.07γ = 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
11.85930.07122.8134070
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)
11.71.8920.422

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 REPLACEMENTTHROUGHOUT1.875.16125242659491.60.2040.2030.231RANDOM13.69
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]
0.210.110.21-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.911
r_dihedral_angle_4_deg17.81
r_dihedral_angle_3_deg13.129
r_dihedral_angle_1_deg5.397
r_scangle_it2.191
r_scbond_it1.595
r_angle_refined_deg1.264
r_angle_other_deg0.884
r_mcangle_it0.877
r_mcbond_it0.752
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.911
r_dihedral_angle_4_deg17.81
r_dihedral_angle_3_deg13.129
r_dihedral_angle_1_deg5.397
r_scangle_it2.191
r_scbond_it1.595
r_angle_refined_deg1.264
r_angle_other_deg0.884
r_mcangle_it0.877
r_mcbond_it0.752
r_symmetry_vdw_other0.331
r_nbd_refined0.213
r_nbd_other0.203
r_nbtor_refined0.179
r_symmetry_vdw_refined0.136
r_xyhbond_nbd_refined0.127
r_symmetry_hbond_refined0.121
r_nbtor_other0.083
r_chiral_restr0.069
r_bond_refined_d0.01
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 Atoms9141
Nucleic Acid Atoms
Solvent Atoms427
Heterogen Atoms108

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling