3G1Q
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.823, 79.874, 117.146 |
| Unit cell angles | 74.21, 81.56, 68.49 |
Refinement procedure
| Resolution | 28.620 - 1.890 |
| R-factor | 0.19716 |
| Rwork | 0.195 |
| R-free | 0.23423 |
| Structure solution method | combination of MR and Fe-SAD |
| Starting model (for MR) | 2ve4 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 1.894 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SOLVE |
| Refinement software | REFMAC (5.4.0061) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.970 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.060 | 0.472 |
| Number of reflections | 150278 | |
| <I/σ(I)> | 18.5 | 3.1 |
| Completeness [%] | 97.8 | 96.7 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
