3SNC
Crystal structure of SARS coronavirus main protease complexed with Ac-NSTSQ-H (soaking)
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 | 2009-07-20 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 107.830, 82.460, 53.320 |
Unit cell angles | 90.00, 104.65, 90.00 |
Refinement procedure
Resolution | 26.580 - 2.580 |
R-factor | 0.21878 |
Rwork | 0.215 |
R-free | 0.28037 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.707 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.580 | 2.646 |
High resolution limit [Å] | 2.580 | 2.580 |
Number of reflections | 13938 | |
Completeness [%] | 96.7 | 96.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 8% PEG 6000, 0.1 M MES, 3% MPD, 3% DMSO, pH 6.0, VAPOR DIFFUSION, SITTING DROP |