5JCJ
Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-29 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.330, 89.370, 82.750 |
| Unit cell angles | 90.00, 115.41, 90.00 |
Refinement procedure
| Resolution | 65.960 - 1.760 |
| R-factor | 0.17849 |
| Rwork | 0.176 |
| R-free | 0.22488 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x9g |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.938 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.960 | 1.860 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.056 | 0.360 |
| Number of reflections | 85165 | |
| <I/σ(I)> | 7.8 | 1.8 |
| Completeness [%] | 88.2 | 81.2 |
| Redundancy | 2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Protein solution: 8 g/L in 20 mM Tris-HCl pH 7.5, 10mM DTT; Crystallization buffer: 0.1 M Sodium Citrate pH 5, 2.25 M Sodium Acetate |
