6HOW
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-09 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.674, 91.042, 83.001 |
| Unit cell angles | 90.00, 115.59, 90.00 |
Refinement procedure
| Resolution | 54.200 - 1.920 |
| R-factor | 0.17176 |
| Rwork | 0.170 |
| R-free | 0.20853 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jdc |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.144 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.820 | 2.020 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.063 | 0.462 |
| Rmeas | 0.074 | 0.545 |
| Rpim | 0.039 | 0.286 |
| Number of reflections | 76465 | 11136 |
| <I/σ(I)> | 10.7 | 2.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.6 | 3.6 |
| CC(1/2) | 0.998 | 0.889 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 294 | 2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5 |
