2BZ9

Ligand-free structure of sterol 14alpha-demethylase from Mycobacterium tuberculosis in P2(1) space group


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.529325% PEG 4000 4% ISOPROPANOL 0.1 M HEPES, 7.5 T=20 C
Crystal Properties
Matthews coefficientSolvent content
2.1542.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.91α = 90
b = 110.34β = 90.67
c = 99.627γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMAR300SAGITTAL FOCUSING CRYSTAL AND VERTICALLY FOCUSING MIRROR2004-11-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BMAPS22-BM

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
12.1550950.112.73.24544610.3
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)
12.152.23780.322.31.9

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1X8V2.2136.9739163392592.40.2150.2150.275RANDOM23
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]
4.96-0.33-6.311.35
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.6
c_scangle_it2.93
c_scbond_it2.06
c_mcangle_it1.96
c_angle_deg1.3
c_mcbond_it1.28
c_improper_angle_d0.83
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.6
c_scangle_it2.93
c_scbond_it2.06
c_mcangle_it1.96
c_angle_deg1.3
c_mcbond_it1.28
c_improper_angle_d0.83
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6816
Nucleic Acid Atoms
Solvent Atoms216
Heterogen Atoms86

Software

Software
Software NamePurpose
CNSrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing