6GEX
Trypanosoma brucei PTR1 in complex with inhibitor 2h (F246)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-23 |
| Detector | DECTRIS PILATUS3 X 2M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.881, 90.214, 83.154 |
| Unit cell angles | 90.00, 115.76, 90.00 |
Refinement procedure
| Resolution | 74.890 - 1.780 |
| R-factor | 0.16827 |
| Rwork | 0.166 |
| R-free | 0.20659 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jdc |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.985 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.210 | 1.880 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.080 | 0.647 |
| Rmeas | 0.096 | 0.774 |
| Rpim | 0.053 | 0.421 |
| Number of reflections | 94517 | 13702 |
| <I/σ(I)> | 9.8 | 2 |
| Completeness [%] | 99.2 | 98.8 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.997 | 0.715 |
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 |
