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 |
