4JZE
Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
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 | 2002-02-25 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 94.900, 94.900, 115.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.550 - 1.520 |
| R-factor | 0.197 |
| Rwork | 0.196 |
| R-free | 0.21050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1dan |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| 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] | 49.302 | 1.810 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.106 | |
| Number of reflections | 63464 | |
| <I/σ(I)> | 16.1 | 0.2 |
| Completeness [%] | 95.6 | 92.1 |
| Redundancy | 11.9 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 100 mM MES, pH 6.0, 20 mM calcium chloride, 17.5% w/v PEG6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
