2IJ7
Structure of Mycobacterium tuberculosis CYP121 in complex with the antifungal drug fluconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-01-15 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.805, 129.898, 323.393 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.17035 |
| Rwork | 0.167 |
| R-free | 0.22644 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1N40/2IJ5 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.601 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 20.000 |
| High resolution limit [Å] | 1.900 |
| Rmerge | 0.087 |
| Number of reflections | 166629 |
| <I/σ(I)> | 9.4 |
| Completeness [%] | 98.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 278 | PEG 3350 and 0.2M NaSCN, saturating fluconazole conc., pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
