3BMN
Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.840, 87.500, 84.230 |
| Unit cell angles | 90.00, 116.08, 90.00 |
Refinement procedure
| Resolution | 75.590 - 1.980 |
| R-factor | 0.209 |
| Rwork | 0.206 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 2.028 |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 75.590 | 4.530 | 2.040 |
| High resolution limit [Å] | 1.980 | 3.600 | 1.980 |
| Rmerge | 0.073 | 0.034 | 0.343 |
| Number of reflections | 64386 | 5466 | 5234 |
| <I/σ(I)> | 14.12 | 29.4 | 4.1 |
| Completeness [%] | 95.8 | 97.2 | 91.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 2-3M sodium acetate, 10-100mM sodium citrate, pH 4.5, vapor diffusion, hanging drop, temperature 293K |
