4ZXY
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
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 | 2005-07-27 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.400, 94.400, 107.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.310 - 2.060 |
R-factor | 0.1921 |
Rwork | 0.190 |
R-free | 0.21080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dan |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.130 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.140 | 0.644 |
Number of reflections | 30876 | |
<I/σ(I)> | 19 | 4.6 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 13.8 | 12.3 |
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 |