6GCP
Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186)
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 | 2017-10-21 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.869, 90.373, 82.933 |
| Unit cell angles | 90.00, 115.68, 90.00 |
Refinement procedure
| Resolution | 67.480 - 1.520 |
| R-factor | 0.16752 |
| Rwork | 0.166 |
| R-free | 0.19251 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jdc |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.880 |
| 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] | 67.480 | 1.600 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.045 | 0.385 |
| Rmeas | 0.062 | 0.514 |
| Rpim | 0.031 | 0.259 |
| Number of reflections | 149204 | 21375 |
| <I/σ(I)> | 12.1 | 2.6 |
| Completeness [%] | 97.8 | 96.2 |
| Redundancy | 3.9 | 3.8 |
| CC(1/2) | 0.998 | 0.921 |
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 |
