5JDC
Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin)
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 | 2014-02-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.840, 90.040, 82.940 |
| Unit cell angles | 90.00, 115.78, 90.00 |
Refinement procedure
| Resolution | 53.680 - 1.780 |
| R-factor | 0.20949 |
| Rwork | 0.208 |
| R-free | 0.24057 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x9g |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.984 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.680 | 1.880 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.089 | 0.370 |
| Number of reflections | 92591 | |
| <I/σ(I)> | 6.1 | 1.9 |
| Completeness [%] | 98.7 | 98.5 |
| Redundancy | 3 | 2.9 |
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 |
