4M9T
NS2B-NS3 protease from dengue virus in the presence of DTNB, a covalent allosteric inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 61.394, 62.090, 114.347 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.660 - 1.740 |
| R-factor | 0.217 |
| Rwork | 0.215 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fom |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.915 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PRIME-X |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.700 | |
| High resolution limit [Å] | 1.740 | 1.700 |
| Rmerge | 0.114 | 0.114 |
| Number of reflections | 19455 | |
| <I/σ(I)> | 30.1 | 1.85 |
| Completeness [%] | 85.3 | 85.3 |
| Redundancy | 6.3 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 40% PEG200, 0.1 M Acetic acid, pH 5.5. Crystals were soaked in 40% PEG200, 0.1 M Tris pH 8.5, 5 mM 5,5'-dithiobis-(2-nitrobenzoic acid) (DTNB), VAPOR DIFFUSION, HANGING DROP, temperature 298K |
