3MJ5
Severe Acute Respiratory Syndrome-Coronavirus Papain-Like Protease Inhibitors: Design, Synthesis, Protein-Ligand X-ray Structure and Biological Evaluation
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 | 2009-02-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.397, 74.129, 96.895 |
| Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
| Resolution | 94.420 - 2.630 |
| R-factor | 0.21061 |
| Rwork | 0.208 |
| R-free | 0.24816 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fe8 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.406 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.740 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.127 | 0.419 |
| Number of reflections | 23605 | |
| <I/σ(I)> | 11.6 | 2.18 |
| Completeness [%] | 97.5 | 85.1 |
| Redundancy | 3.37 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Diffraction-quality crystals grew from a sitting drop containing 5 mg/mL PLpro, 1 mM inhibitor, 1 M (NH4)2SO4, 50 mM MES, pH 6.5, and 2.5% PEG 400., VAPOR DIFFUSION, SITTING DROP, temperature 298K |
