3SND
Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2009-12-10 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8123 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.370, 96.790, 68.070 |
| Unit cell angles | 90.00, 102.49, 90.00 |
Refinement procedure
| Resolution | 27.290 - 1.890 |
| R-factor | 0.17716 |
| Rwork | 0.174 |
| R-free | 0.23477 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.838 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.290 | 1.939 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Number of reflections | 50901 | |
| Completeness [%] | 94.5 | 94.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 8% PEG 6000, 0.1 M MES, 3% MPD, 3% DMSO, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
