4X6P
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
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 | PIXEL |
| Collection date | 2014-03-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 77.774, 82.549, 154.739 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.470 - 1.930 |
| R-factor | 0.1656 |
| Rwork | 0.164 |
| R-free | 0.19650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sor |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.270 | 2.030 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.093 | 0.517 |
| Number of reflections | 38006 | |
| <I/σ(I)> | 14.5 | 3.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.6 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 100 MM SODIUM CITRATE, PH 5.0, 36%(w/v) PEG4000 |
