6GDP
Trypanosoma brucei PTR1 in complex with inhibitor 4l (F162)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.780, 90.317, 82.924 |
| Unit cell angles | 90.00, 115.72, 90.00 |
Refinement procedure
| Resolution | 74.710 - 1.520 |
| R-factor | 0.16002 |
| Rwork | 0.159 |
| R-free | 0.17931 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jdc |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.729 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.710 | 1.600 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.046 | 0.352 |
| Rmeas | 0.062 | 0.454 |
| Rpim | 0.031 | 0.227 |
| Number of reflections | 151061 | 21750 |
| <I/σ(I)> | 12.7 | 3.4 |
| Completeness [%] | 99.2 | 98 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.999 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 297 | 2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5 |
