4JYU
Structure of factor VIIA in complex with the inhibitor (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-(PHENYLSULFONYL)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 CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 95.200, 95.200, 117.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.180 - 1.800 |
| R-factor | 0.1758 |
| Rwork | 0.175 |
| R-free | 0.19180 |
| Structure solution method | Molecular Substitution |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.065 | 0.550 |
| Number of reflections | 50854 | |
| <I/σ(I)> | 42.4 | 4.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 14.1 | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 100 mM MES, pH 6.0, 20 mM CACL2, 17.5%(W/V) PEG 6000, vapor diffusion, hanging drop, temperature 277K |
