1W0C
Inhibition of Leishmania major pteridine reductase (PTR1) by 2,4,6-triaminoquinazoline; structure of the NADP ternary complex.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-09-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.851, 102.945, 146.707 |
| Unit cell angles | 90.00, 108.32, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.600 |
| Rwork | 0.267 |
| R-free | 0.33700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e92 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.700 |
| High resolution limit [Å] | 1.750 | 2.600 |
| Rmerge | 0.146 | 0.406 |
| Number of reflections | 59475 | |
| <I/σ(I)> | 6.9 | 2.8 |
| Completeness [%] | 91.0 | 85.2 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | 11-14% PEG 5000, 100 MM NAAC PH 5.5 AND 40-140 MM CAAC. |
