5MTK
Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)
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 | PIXEL |
| Collection date | 2012-02-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 64.589, 64.589, 161.102 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 2.530 |
| R-factor | 0.246 |
| Rwork | 0.243 |
| R-free | 0.29900 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.970 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.390 | 2.620 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Number of reflections | 11888 | 1061 |
| <I/σ(I)> | 11 | 1.9 |
| Completeness [%] | 98.5 | 92.4 |
| Redundancy | 5.9 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M HEPES (pH 7.4), 2 M (NH4)2SO4 and 25 mM DTT |
