4NA9
Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic 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 | 2002-09-12 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 95.210, 95.210, 115.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.530 - 2.240 |
| R-factor | 0.2247 |
| Rwork | 0.222 |
| R-free | 0.24550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | FACTOR VIIA/LIGAND |
| 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 2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.460 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.073 | 0.257 |
| Number of reflections | 23744 | |
| <I/σ(I)> | 25.8 | 7.5 |
| Completeness [%] | 90.4 | 85.8 |
| Redundancy | 8.3 | 7.2 |
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 |
