4HVA
Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.988, 62.647, 76.298 |
| Unit cell angles | 90.00, 104.79, 90.00 |
Refinement procedure
| Resolution | 31.785 - 2.074 |
| R-factor | 0.1738 |
| Rwork | 0.172 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.581 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.230 | 2.029 |
| High resolution limit [Å] | 2.020 | 2.022 |
| Rmerge | 0.126 | 0.593 |
| Number of reflections | 33465 | |
| <I/σ(I)> | 14.1 | 2.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 289 | 12% PEG 3350, 0.2M NaMalonate, pH 4.0, vapor diffusion, hanging drop, temperature 289K |
