5FX6
Novel inhibitors of human rhinovirus 3C protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-12 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.046, 77.641, 34.112 |
| Unit cell angles | 90.00, 104.99, 90.00 |
Refinement procedure
| Resolution | 32.890 - 1.450 |
| R-factor | 0.156 |
| Rwork | 0.154 |
| R-free | 0.18600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xya |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.640 | 1.420 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.080 | 0.550 |
| Number of reflections | 33577 | |
| <I/σ(I)> | 19.2 | 3.5 |
| Completeness [%] | 86.7 | 31.5 |
| Redundancy | 6.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2 M CACL2, 0,1 M TRIS PH 8.5, 25% PEG4000 |
