4CMC
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 | 2012-07-06 |
| Detector | RIGAKU SATURN 944 HG |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.192, 89.474, 84.391 |
| Unit cell angles | 90.00, 115.55, 90.00 |
Refinement procedure
| Resolution | 38.100 - 1.850 |
| R-factor | 0.1859 |
| Rwork | 0.184 |
| R-free | 0.23007 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c7v |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.720 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.570 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.060 | 0.240 |
| Number of reflections | 83009 | |
| <I/σ(I)> | 14.4 | 3.5 |
| Completeness [%] | 97.9 | 88.8 |
| Redundancy | 3.1 | 1.9 |
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 |
