4B71
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-08 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.127, 110.028, 142.501 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 87.090 - 2.500 |
| R-factor | 0.18659 |
| Rwork | 0.182 |
| R-free | 0.27443 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cu1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.319 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | CSearch |
| Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 91.130 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.090 | 0.710 |
| Number of reflections | 158043 | |
| <I/σ(I)> | 9.3 | 1.8 |
| Completeness [%] | 98.6 | 99.6 |
| Redundancy | 3.2 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD) |
