4X8V
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-11 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.300, 95.300, 116.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.020 - 2.500 |
R-factor | 0.1968 |
Rwork | 0.193 |
R-free | 0.22970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | FACTOR VIIA/LIGAND |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.109 | 0.390 |
Number of reflections | 18122 | |
<I/σ(I)> | 22.7 | 4.9 |
Completeness [%] | 94.4 | 94 |
Redundancy | 8.4 | 8.5 |
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 |