2QRW

Crystal structure of Mycobacterium tuberculosis trHbO WG8F mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.22932.2 M ammonium sulfate, 0.05 M phosphate buffer, 0.001 M KCN, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.3663.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 187.312α = 90
b = 187.312β = 90
c = 274.467γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCD2005-10-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.931ESRFID14-3

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
11.9347.6798.70.07813.74.8178559
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)
11.932.0391.40.4552.33.523850

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1ngk1.9340169584169584892598.690.177520.177520.175570.21475RANDOM28.513
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]
0.050.05-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.405
r_dihedral_angle_4_deg17.559
r_dihedral_angle_3_deg15.13
r_scangle_it9.593
r_scbond_it7.079
r_dihedral_angle_1_deg4.766
r_mcangle_it4.511
r_mcbond_it3.009
r_angle_refined_deg1.136
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.405
r_dihedral_angle_4_deg17.559
r_dihedral_angle_3_deg15.13
r_scangle_it9.593
r_scbond_it7.079
r_dihedral_angle_1_deg4.766
r_mcangle_it4.511
r_mcbond_it3.009
r_angle_refined_deg1.136
r_nbtor_refined0.319
r_xyhbond_nbd_refined0.214
r_symmetry_hbond_refined0.213
r_chiral_restr0.081
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
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 Atoms12462
Nucleic Acid Atoms
Solvent Atoms1696
Heterogen Atoms655

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing