3E9S
A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 71.703, 90.684, 109.537 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.140 - 2.500 |
| Rwork | 0.196 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 12685 | |
| Completeness [%] | 98.6 | 93.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 16h incubation of 8 mg/mL PLpro (in 20 mM Tris pH 7.5, 10 mM DTT) with 200 uM inhibitor at 4 C. Precipitant: 1M LiCl2, 0.1M MES pH 6.0, 30% PEG 6000. Cryo solution: well solution, 400 uM inhibitor, 16% glycerol, VAPOR DIFFUSION, Sitting DROP, temperature 298K |
