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 |
