5FX5
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 | 2013-06-05 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 70.580, 77.639, 34.134 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.520 - 1.700 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xya |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| 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 | 1.650 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.120 | 0.620 |
| Number of reflections | 23481 | |
| <I/σ(I)> | 15.7 | 2.4 |
| Completeness [%] | 85.2 | 33.2 |
| Redundancy | 12.4 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 30% PEG400, 100 MM TRIS-HCL PH 8.5, 200 MM MGCL2 |
