4CM3
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-14 |
| Detector | RIGAKU SATURN 944 HG |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.134, 89.750, 82.375 |
| Unit cell angles | 90.00, 115.48, 90.00 |
Refinement procedure
| Resolution | 53.710 - 1.950 |
| R-factor | 0.20307 |
| Rwork | 0.200 |
| R-free | 0.26053 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.825 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.650 | 1.990 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.060 | 0.370 |
| Number of reflections | 70625 | |
| <I/σ(I)> | 11.4 | 2.6 |
| Completeness [%] | 99.5 | 97.5 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | RESERVOIR CONTAINED 1.7-2.7 M SODIUM ACETATE, 20-50 MM SODIUM CITRATE PH 4.5-5.0 |
