4EHC

Crystal structure of the C-terminal domain of Rv0977 of Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH6.52930.1M MES sodium salt pH 6.5, 12% PEG 20000, Microbatch, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3247.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.11α = 90
b = 66.16β = 90
c = 69.62γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDbent collimating mirror and toroid2010-04-21MSAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.978ESRFBM14

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
11.97537.7281000.13216.314.62044215.3
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)
11.982.081000.4156.914.32904

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 DIFFRACTIONSADTHROUGHOUT1.9837.72819397104499.990.16740.165050.21262RANDOM18.398
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]
-0.680.040.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.256
r_dihedral_angle_3_deg12.432
r_dihedral_angle_1_deg6.492
r_dihedral_angle_4_deg5.446
r_scangle_it3.891
r_scbond_it2.707
r_mcangle_it1.844
r_angle_refined_deg1.623
r_mcbond_it1.055
r_chiral_restr0.113
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.256
r_dihedral_angle_3_deg12.432
r_dihedral_angle_1_deg6.492
r_dihedral_angle_4_deg5.446
r_scangle_it3.891
r_scbond_it2.707
r_mcangle_it1.844
r_angle_refined_deg1.623
r_mcbond_it1.055
r_chiral_restr0.113
r_bond_refined_d0.017
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1967
Nucleic Acid Atoms
Solvent Atoms209
Heterogen Atoms125

Software

Software
Software NamePurpose
HKL-2000data collection
Auto-Rickshawphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling