3AVZ
Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl side chain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-6A |
Synchrotron site | Photon Factory |
Beamline | BL-6A |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2010-01-27 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.978 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.185, 80.533, 52.987 |
Unit cell angles | 90.00, 105.05, 90.00 |
Refinement procedure
Resolution | 43.450 - 2.460 |
R-factor | 0.22351 |
Rwork | 0.221 |
R-free | 0.26261 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zu5 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.781 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.460 | 2.500 |
Rmerge | 0.122 | 0.487 |
Number of reflections | 15377 | |
<I/σ(I)> | 16.736 | 2.526 |
Completeness [%] | 97.4 | 83.2 |
Redundancy | 7.4 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 9-11%(w/v) PEG 20000, 100mM MES pH 6.0, 5mM DTT , VAPOR DIFFUSION, HANGING DROP, temperature 277K |