1EA1
Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-07-15 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.186, 84.258, 109.754 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.000 - 2.210 |
| R-factor | 0.2 * |
| Rwork | 0.204 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e9x |
| RMSD bond length | 0.007 |
| RMSD bond angle | 20.700 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS (1.0) |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.103 * | 0.465 * |
| Total number of observations | 109615 * | |
| Number of reflections | 37242 | |
| <I/σ(I)> | 9.7 | 2 |
| Completeness [%] | 95.0 | 84.9 |
| Redundancy | 2.9 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7.5 | 22 * | 20% PEG 4000, 10% ISOPROPANOL, 0.1 M HEPES, PH=7.5, 4-PHENYLIMIDAZOLE IN SATURATING CONCENTRATION FLUCONAZOLE WAS INTRODUCED INTO THE BINDING SITE BY REPLACEMENT OF 4-PHENYLIMIDAZOLE USING CRYSTAL SOAKING PROCEDURE., pH 7.50 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 0.2 (mM) | |
| 2 | 1 | drop | Tris-HCl | 20 (mM) | |
| 3 | 1 | drop | 250 (mM) | ||
| 4 | 1 | drop | EDTA | 0.5 (mM) | |
| 5 | 1 | reservoir | PEG4000 | 20 (%) | |
| 6 | 1 | reservoir | isopropanol | 10 (%) | |
| 7 | 1 | reservoir | HEPES | 0.1 (M) |
