4UHI

HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4pH 7.4
Crystal Properties
Matthews coefficientSolvent content
2.552.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 168.663α = 90
b = 145.869β = 127.15
c = 115.987γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHBE LENSES DIAMOND LAUE2015-02-05MSINGLE 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
12.0498.998.80.07134.61409422
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)
12.042.2898.60.4934.7

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.0450.01133884704998.810.215780.214880.23277RANDOM40.568
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]
2.69-0.31-0.24-0.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.975
r_dihedral_angle_4_deg17.515
r_dihedral_angle_3_deg13.117
r_dihedral_angle_1_deg5.594
r_mcangle_it5.08
r_scbond_it4.407
r_mcbond_it3.766
r_mcbond_other3.765
r_angle_refined_deg0.981
r_angle_other_deg0.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.975
r_dihedral_angle_4_deg17.515
r_dihedral_angle_3_deg13.117
r_dihedral_angle_1_deg5.594
r_mcangle_it5.08
r_scbond_it4.407
r_mcbond_it3.766
r_mcbond_other3.765
r_angle_refined_deg0.981
r_angle_other_deg0.6
r_chiral_restr0.061
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_gen_planes_other0.002
r_bond_other_d0.001
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_mcangle_other
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 Atoms14268
Nucleic Acid Atoms
Solvent Atoms654
Heterogen Atoms500

Software

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