2Q1J
The discovery of glycine and related amino acid-based factor xa inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-23 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.896, 72.741, 78.335 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.23 |
| Rwork | 0.230 |
| R-free | 0.27200 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.290 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.185 | |
| Number of reflections | 24023 | |
| Completeness [%] | 0.9 | |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.9 | 25% PEG 600, 0.3 M NACL, 0.1 M MES, PH 5.9, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 294K, pH 5.90 |
