3GN1
Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.641, 90.408, 82.638 |
| Unit cell angles | 90.00, 115.73, 90.00 |
Refinement procedure
| Resolution | 30.660 - 2.000 |
| R-factor | 0.158 |
| Rwork | 0.155 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.474 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.660 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.051 | 0.136 |
| Number of reflections | 63246 | |
| <I/σ(I)> | 9.3 | 5.1 |
| Completeness [%] | 94.8 | 89.9 |
| Redundancy | 5.4 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.5 | 2-3M SODIUM ACETATE, 10-100MM SODIUM CITRATE, PH 4.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |
