4JZD
Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)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 | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-09-20 |
| Detector | BRANDEIS 4 |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 94.830, 94.830, 118.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.679 - 2.200 |
| R-factor | 0.1657 |
| Rwork | 0.164 |
| R-free | 0.19660 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1dan |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | DENZO ((DENZO)) |
| Data scaling software | SCALEPACK ((DENZO)) |
| Refinement software | BUSTER-TNT (BUSTER 2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.679 | 2.380 |
| High resolution limit [Å] | 2.198 | 2.198 |
| Rmerge | 0.071 | 0.183 |
| Number of reflections | 28001 | |
| <I/σ(I)> | 24.8 | 8.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.3 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | 100 mM bicine, pH 9.0, 1.4-1.9 M lithium sulfate, 5% v/v MPD, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
