4FEA
Crystal structure of CASPASE-7 in Complex with allosteric inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.378 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 88.720, 88.720, 185.660 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.830 - 3.790 |
| R-factor | 0.242 |
| Rwork | 0.236 |
| R-free | 0.28600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ibf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.352 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 76.834 | 76.834 | 3.880 |
| High resolution limit [Å] | 3.785 | 16.920 | 3.785 |
| Rmerge | 0.041 | 0.700 | |
| Total number of observations | 439 | 3148 | |
| Number of reflections | 8266 | ||
| <I/σ(I)> | 11.9 | 13.2 | 1.1 |
| Completeness [%] | 94.1 | 88.2 | 96 |
| Redundancy | 5.1 | 4.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M sodium citrate, pH 5.0-5.7, 1.9 M sodium formate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
