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 |