3P99
Sterol 14alpha-demethylase (CYP51) from Trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol
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 | 2010-03-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.610, 80.570, 115.800 |
| Unit cell angles | 107.93, 102.43, 99.57 |
Refinement procedure
| Resolution | 29.390 - 3.000 |
| R-factor | 0.2256 |
| Rwork | 0.223 |
| R-free | 0.27144 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.894 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.390 | 3.050 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.097 | 0.620 |
| Number of reflections | 37941 | |
| <I/σ(I)> | 14.2 | 2.6 |
| Completeness [%] | 97.6 | 97.7 |
| Redundancy | 3.8 | 3.94 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | 297 | PEG 3350, POTASSIUM PHOSPHATE; n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE, delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol, pH 7.2, VAPOR DIFFUSION, temperature 297K |
