5TQE
Factor VIIa in complex with the inhibitor (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-01-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.980 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.300, 95.300, 117.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.460 - 1.900 |
R-factor | 0.1841 |
Rwork | 0.184 |
R-free | 0.20930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dan |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.506 | |
Number of reflections | 43075 | |
<I/σ(I)> | 30 | 4.3 |
Completeness [%] | 99.6 | 97.6 |
Redundancy | 9.3 | 8.2 |
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 |