2XCF
Crystal structure of HCV NS3 protease with a boronate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-14 |
| Detector | ADSC CCD |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 225.889, 225.889, 75.196 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.190 - 2.480 |
| R-factor | 0.19529 |
| Rwork | 0.194 |
| R-free | 0.22608 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.479 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.000 | 2.600 |
| High resolution limit [Å] | 2.470 | 2.470 |
| Rmerge | 0.110 | 0.580 |
| Number of reflections | 26049 | |
| <I/σ(I)> | 11.4 | 3.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | INHIBITOR SOAKED INTO CRYSTAL GENERATED ACCORDING TO KIM ET AL. (1996) CELL, 87, 343-355, PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277.0K |
