3GN2
Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00066730)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.895, 90.778, 82.861 |
| Unit cell angles | 90.00, 115.85, 90.00 |
Refinement procedure
| Resolution | 67.420 - 1.600 |
| R-factor | 0.148 |
| Rwork | 0.146 |
| R-free | 0.17800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.293 |
| 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] | 67.420 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.067 | 0.359 |
| Number of reflections | 124512 | |
| <I/σ(I)> | 8.3 | 2 |
| Completeness [%] | 94.9 | 93.7 |
| Redundancy | 4.2 | 4.3 |
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 |
