4NGA
Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 32-ID |
| Synchrotron site | APS |
| Beamline | 32-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-06-05 |
| Detector | MAR 165 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 95.130, 95.130, 117.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.930 - 2.150 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dan |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.089 | 0.477 |
| Number of reflections | 29443 | |
| <I/σ(I)> | 32.2 | 3.2 |
| Completeness [%] | 98.4 | 96.1 |
| Redundancy | 11 | 9.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 277 | 100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000, vapor diffusion, hanging drop, temperature 277K |
