3ATW
Structure-Based Design, Synthesis, Evaluation of Peptide-mimetic SARS 3CL Protease Inhibitors
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 | 2009-05-23 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 |
| Unit cell lengths | 54.517, 58.546, 67.745 |
| Unit cell angles | 94.29, 104.03, 106.64 |
Refinement procedure
| Resolution | 46.400 - 2.360 |
| R-factor | 0.20309 |
| Rwork | 0.201 |
| R-free | 0.24335 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zu5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.308 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.360 |
| Rmerge | 0.079 | 0.232 |
| Number of reflections | 31735 | |
| <I/σ(I)> | 11.8 | 3.8 |
| Completeness [%] | 96.7 | 77.8 |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 9-11%(w/v) of PEG 20000, 100mM MES pH 6.0, 5mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
