4BJK
CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
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 | 2012-02-24 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 199.291, 114.671, 136.221 |
| Unit cell angles | 90.00, 132.47, 90.00 |
Refinement procedure
| Resolution | 87.880 - 2.670 |
| R-factor | 0.19849 |
| Rwork | 0.194 |
| R-free | 0.27352 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x2n |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.515 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.480 | 2.810 |
| High resolution limit [Å] | 2.670 | 2.670 |
| Rmerge | 0.090 | 0.890 |
| Number of reflections | 64156 | |
| <I/σ(I)> | 7.7 | 1.4 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 12% PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH), 50 MM KCL, 50 MM HEPES, PH 7.5, 10% JEFFAMINE 600 |
