2DHQ

3-DEHYDROQUINATE DEHYDRATASE FROM MYCOBACTERIUM TUBERCULOSIS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.2pH 7.20
Crystal Properties
Matthews coefficientSolvent content
2.7755.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.68α = 90
b = 127.68β = 90
c = 127.68γ = 90
Symmetry
Space GroupF 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287AREA DETECTORMARRESEARCHMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.5SRSPX9.5

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
123097.40.0627.443.31141219.55
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)
122.1194.60.10272.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRASTHROUGHOUT23011412111797.40.14710.196RANDOM20.1
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34
p_staggered_tor16.3
p_special_tor15
p_planar_tor3.7
p_scangle_it3.625
p_mcangle_it3.012
p_scbond_it2.279
p_mcbond_it1.988
p_multtor_nbd0.27
p_singtor_nbd0.175
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34
p_staggered_tor16.3
p_special_tor15
p_planar_tor3.7
p_scangle_it3.625
p_mcangle_it3.012
p_scbond_it2.279
p_mcbond_it1.988
p_multtor_nbd0.27
p_singtor_nbd0.175
p_chiral_restr0.156
p_xyhbond_nbd0.089
p_planar_d0.035
p_angle_d0.033
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1025
Nucleic Acid Atoms
Solvent Atoms123
Heterogen Atoms

Software

Software
Software NamePurpose
MLPHAREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling