3RUO
Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.872600 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.995, 63.911, 66.357 |
| Unit cell angles | 90.00, 90.43, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.500 |
| R-factor | 0.16745 |
| Rwork | 0.166 |
| R-free | 0.19796 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q3y |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.409 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 52513 | |
| Completeness [%] | 100.0 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.25 M MgCl2, 0.1 M Tris, 25% PEG 8k, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
