2WYJ
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
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 | 2003-11-30 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.564, 72.485, 78.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.400 - 2.380 |
| R-factor | 0.19979 |
| Rwork | 0.197 |
| R-free | 0.25478 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ezq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.525 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.4.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.490 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.060 | 0.370 |
| Number of reflections | 13086 | |
| <I/σ(I)> | 22.7 | 4 |
| Completeness [%] | 98.2 | 96.4 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.75 | CRYSTALLISATION WAS CARRIED OUT USING HANG DROP VAPOUR DIFFUSION METHODS IN 2UL DROPS CONTAINING 1:1 RATIO PROTEIN AND WELL SOLUTION. WELL SOLUTION CONTAINED 16-20% PEG6K, 50MM MES-NAOH (PH5.5-6), 5MM CACL2 AND 50MM NACL, pH 5.75 |
