2XNI
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
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 | 2008-07-17 |
| Detector | ADSC CCD |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 233.289, 233.289, 78.067 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 117.040 - 3.300 |
| R-factor | 0.20444 |
| Rwork | 0.202 |
| R-free | 0.24922 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.270 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 117.000 | 3.480 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.220 | 0.760 |
| Number of reflections | 12273 | |
| <I/σ(I)> | 2.8 | 1.1 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | pH 6.5 |
