2Q6G
Crystal structure of SARS-CoV main protease H41A mutant in complex with an N-terminal substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2005-03-18 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.982, 95.829, 67.718 |
Unit cell angles | 90.00, 102.92, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.500 |
Rwork | 0.199 |
R-free | 0.26700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1uk2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.390 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.106 | 0.474 |
Number of reflections | 25190 | |
<I/σ(I)> | 2.5 | |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 2% polyethylene glycol (PEG) 6000 3% DMSO 1 mM DTT 0.1 M [2-(N-morpholino) ethanesulfonic acid] (Mes) buffer (pH 6.0). The 11-mer peptidyl substrate with sequence TSAVLQSGFRK was dissolved in 7.5% PEG 6000, 6% DMSO, and 0.1MMes (pH 6.0) with a concentration of 20 mM. A 3 l aliquot of such solution was added to the drop and the crystals were soaked for 8 days., VAPOR DIFFUSION, HANGING DROP, temperature 291K |