1P9U
Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs
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] | 100 |
Detector technology | CCD |
Collection date | 2000-01-01 |
Detector | MARRESEARCH |
Wavelength(s) | 0.802 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.390, 158.550, 88.200 |
Unit cell angles | 90.00, 94.40, 90.00 |
Refinement procedure
Resolution | 39.640 - 2.370 |
R-factor | 0.2 |
Rwork | 0.191 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 24.900 * |
Data scaling software | SCALEPACK |
Phasing software | CNS (1.1) |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 * | 2.410 |
High resolution limit [Å] | 2.370 | 2.370 |
Rmerge | 0.080 * | 0.280 * |
Total number of observations | 569126 * | |
Number of reflections | 79667 * | |
Completeness [%] | 99.8 * | 98.2 |
Redundancy | 7.1 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 277 | Ammonium Sulfate, MPD, DDT, Dioxane, HEPES, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K |