4A1V
Co-Complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-16 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 61 |
Unit cell lengths | 92.920, 92.920, 82.770 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 80.470 - 2.200 |
R-factor | 0.18773 |
Rwork | 0.185 |
R-free | 0.23899 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dxp |
RMSD bond length | 0.009 |
RMSD bond angle | 1.360 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.500 | 2.300 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.100 | 0.590 |
Number of reflections | 20629 | |
<I/σ(I)> | 12.7 | 2.7 |
Completeness [%] | 99.7 | 99.4 |
Redundancy | 4.4 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.1 M MES PH 6.0 OR 0.1 M NA-CITRATE PH 5.1 AND 2.2M KCL, 5% ISOPROPANOL |