3H4V
Selective screening and design to identify inhibitors of leishmania major pteridine reductase 1
Replaces: 2P8KExperimental 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 | 2003-09-28 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.206, 103.492, 146.476 |
| Unit cell angles | 90.00, 108.24, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.400 |
| R-factor | 0.28 |
| Rwork | 0.276 |
| R-free | 0.35600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e92 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.852 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.250 | 0.609 |
| Number of reflections | 100504 | |
| <I/σ(I)> | 8.1 | 3.1 |
| Completeness [%] | 95.5 | 89.5 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 12% PEG 5000, 100MM SODIUM ACETATE, 100MM CALCIUM ACETATE, pH 5.50, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
