1RE1
CRYSTAL STRUCTURE OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 293 |
| Detector technology | AREA DETECTOR |
| Collection date | 1997-04-14 |
| Detector | SIEMENS |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.780, 83.760, 95.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.890 - 2.500 |
| Rwork | 0.194 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pau |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| Data scaling software | SAINT (V. 4.050) |
| Phasing software | X-PLOR |
| Refinement software | CNX (2002) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.065 | 0.261 |
| Number of reflections | 9319 | |
| <I/σ(I)> | 4.16 | 3.65 |
| Completeness [%] | 48.2 | |
| Redundancy | 1.91 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 293 | 12% PEG 5000, 100mM Citrate, 10mM DTT, 3mM NaN(3), pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
