3ZG2

Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7295MAGNESIUM CHLORIDE, POTASSIUM PHOSPHATE, GLYCEROL, PEG 3500, CYMAL 4, PH 7.4, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K
Crystal Properties
Matthews coefficientSolvent content
2.4750.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.699α = 90
b = 63.699β = 90
c = 223.263γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDBE LENSES DIAMOND LAUE MONO2012-08-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-FAPS21-ID-F

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
12.830990.0569.421.2136893
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)
12.82.91000.5233.96.9

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 3K1O2.827.661218265194.210.269110.268410.28245RANDOM58.137
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]
0.850.850.85-2.77
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.24
r_dihedral_angle_3_deg20.91
r_dihedral_angle_4_deg17.594
r_dihedral_angle_1_deg6.139
r_angle_refined_deg1.228
r_chiral_restr0.097
r_gen_planes_refined0.007
r_bond_refined_d0.002
r_bond_other_d
r_angle_other_deg
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.24
r_dihedral_angle_3_deg20.91
r_dihedral_angle_4_deg17.594
r_dihedral_angle_1_deg6.139
r_angle_refined_deg1.228
r_chiral_restr0.097
r_gen_planes_refined0.007
r_bond_refined_d0.002
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
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 Atoms3589
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms75

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing