4CM5
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 | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-19 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.022, 88.248, 84.356 |
| Unit cell angles | 90.00, 115.40, 90.00 |
Refinement procedure
| Resolution | 28.850 - 1.990 |
| R-factor | 0.16112 |
| Rwork | 0.158 |
| R-free | 0.21229 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c7v |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.840 |
| 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] | 29.420 | 2.090 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.130 | 0.690 |
| Number of reflections | 66126 | |
| <I/σ(I)> | 10.3 | 2.6 |
| Completeness [%] | 97.7 | 91.5 |
| Redundancy | 6.6 | 5.8 |
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 |
