4WXI
FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-08-23 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 79.000, 79.000, 106.500 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.020 - 2.600 |
| R-factor | 0.1805 |
| Rwork | 0.176 |
| R-free | 0.22610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | FACTOR XIA DOUBLE MUTANT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.220 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.111 | 0.343 |
| Number of reflections | 12246 | |
| <I/σ(I)> | 19.1 | 4.3 |
| Completeness [%] | 99.8 | 98.7 |
| Redundancy | 9.5 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | 100 MM SODIUM ACETATE, PH 4.6, 26%(w/v) MEPEG2000, 200 MM AMMONIUM SULFATE |
