4X8T
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
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 | 2006-07-14 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.480, 94.480, 108.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.290 - 2.200 |
R-factor | 0.2001 |
Rwork | 0.198 |
R-free | 0.22120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | FACTOR VIIA/LIGAND |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
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 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.093 | 0.480 |
Number of reflections | 24396 | |
<I/σ(I)> | 23.6 | 3.9 |
Completeness [%] | 95.1 | 96.3 |
Redundancy | 7.3 | 6.9 |
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 |