2X2N
X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two different conformations
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2009-12-02 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 199.892, 114.527, 138.087 |
| Unit cell angles | 90.00, 131.83, 90.00 |
Refinement procedure
| Resolution | 102.900 - 2.600 |
| R-factor | 0.195 |
| Rwork | 0.191 |
| R-free | 0.26400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wv2 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.749 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.250 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.080 | 0.770 |
| Number of reflections | 71168 | |
| <I/σ(I)> | 9.2 | 1.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 6% PEG 4000, 2% TACSIMATE, PH 8.0, 2% DMSO |
