3JUS
Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 146.626, 146.626, 110.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.520 - 2.900 |
| R-factor | 0.20636 |
| Rwork | 0.203 |
| R-free | 0.27206 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3I3K |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.254 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CCP4 (MOLREP) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.109 | 0.598 |
| Number of reflections | 26591 | |
| <I/σ(I)> | 38.3 | 3.5 |
| Completeness [%] | 99.3 | 95.4 |
| Redundancy | 11.5 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 2.5M (NH4)2SO4, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
