5IDK
Crystal structure of West Nile Virus NS2B-NS3 protease in complex with a capped dipeptide boronate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-24 |
| Detector | Pilatus 6M fast |
| Wavelength(s) | 0.9919 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.420, 96.965, 187.856 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.940 - 1.500 |
| R-factor | 0.16052 |
| Rwork | 0.159 |
| R-free | 0.18577 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2yol |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.343 |
| Phasing software | MOLREP (11.4.03) |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.940 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.045 | 0.557 |
| Number of reflections | 105999 | |
| <I/σ(I)> | 15.6 | 2.5 |
| Completeness [%] | 98.6 | 99.3 |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.2 M magnesium formate, 20% polyethylene (PEG) 3350, pH 7.0 |
