1MQ5
Crystal Structure of 3-chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-12-06 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.08 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.363, 72.018, 78.922 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.100 |
| R-factor | 0.1926 |
| Rwork | 0.190 |
| R-free | 0.26400 |
| Structure solution method | DIRECT REPLACEMENT |
| Starting model (for MR) | 1fjs |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.560 * |
| Data reduction software | MOSFLM |
| Phasing software | X-PLOR (3.1) |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.054 * | 0.338 * |
| Number of reflections | 18977 | |
| <I/σ(I)> | 12 | 2.2 |
| Completeness [%] | 98.2 * | 97.5 * |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | Adler, M., (2000) Biochemistry, 39, 12534. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 12 (mg/ml) | |
| 2 | 1 | reservoir | PEG1500 | 15-21 (%) | |
| 3 | 1 | reservoir | 10 (mM) | ||
| 4 | 1 | drop | inhibitor | 3-fold excess | |
| 5 | 1 | drop | 1 equiv |
