3LD6
Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with ketoconazole
Replaces: 3I3KExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-18 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 145.726, 145.726, 110.341 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.290 - 2.800 |
R-factor | 0.21514 |
Rwork | 0.212 |
R-free | 0.27535 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g1q |
RMSD bond length | 0.008 |
RMSD bond angle | 1.227 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CCP4 (MOLREP) |
Refinement software | REFMAC (5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.390 | 2.850 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.066 | 0.507 |
Number of reflections | 27984 | |
<I/σ(I)> | 33.4 | 3.61 |
Completeness [%] | 98.9 | 98.9 |
Redundancy | 12.7 | 12.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 291 | 2.5M (NH4)2SO4, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, temperature 291K |