2VZY

Crystal structure of Rv0802c from Mycobacterium tuberculosis in an unliganded form.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.25PROTEIN AT 7MG/ML IN 10 MM TEA PH 7.8, 100 MM AMMONIUM SULFATE, 3% GLYCEROL, 1 MM EDTA, 2 MM DTT CRYSTALLIZED IN 150 MM NACITRATE PH 5.25
Crystal Properties
Matthews coefficientSolvent content
2.7955.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.705α = 90
b = 111.458β = 90
c = 135.238γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU IMAGE PLATEOSMIC BLUE CONFOCAL2003-12-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

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
128695.40.0522.35.569624
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)
122.0779.40.184.83.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONSADTHROUGHOUTNONE286.0766073352495.50.1660.1640.205RANDOM19.86
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]
-0.591.17-0.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.824
r_dihedral_angle_4_deg18.233
r_dihedral_angle_3_deg13.061
r_dihedral_angle_1_deg5.571
r_scangle_it3.798
r_scbond_it2.414
r_angle_refined_deg1.546
r_mcangle_it1.379
r_mcbond_it0.841
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.824
r_dihedral_angle_4_deg18.233
r_dihedral_angle_3_deg13.061
r_dihedral_angle_1_deg5.571
r_scangle_it3.798
r_scbond_it2.414
r_angle_refined_deg1.546
r_mcangle_it1.379
r_mcbond_it0.841
r_nbtor_refined0.304
r_symmetry_vdw_refined0.219
r_nbd_refined0.2
r_symmetry_hbond_refined0.145
r_xyhbond_nbd_refined0.136
r_chiral_restr0.105
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms6149
Nucleic Acid Atoms
Solvent Atoms581
Heterogen Atoms93

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing