1QTN
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 105 |
| Detector technology | CCD |
| Collection date | 1998-09-09 |
| Detector | BRUKER |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 62.400, 62.400, 129.250 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 1.200 |
| R-factor | 0.143 * |
| Rwork | 0.143 |
| R-free | 0.18800 |
| Structure solution method | MR |
| Starting model (for MR) | 1cp3 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.200 |
| Data reduction software | SMART |
| Data scaling software | SAINT |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.068 | 0.260 |
| Total number of observations | 298890 * | |
| Number of reflections | 79890 | |
| <I/σ(I)> | 2.35 | |
| Completeness [%] | 87.0 | 82 |
| Redundancy | 3.73 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 4 * | 3 MICROLITERS PROTEIN (8.4 MG/ ML IN 20 MM TRISHCL, 100MM DTT AT PH 8.0) MIXED WITH 3 MICROLITERS WELL BUFFER (1.4 SODIUM CITRATE, 0.1M HEPES, AT PH 8.0) AT 4 DEG. C, VAPOR DIFFUSION, SITTING DROP, temperature 282K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 8.4 (mg/ml) | |
| 2 | 1 | drop | Tris | 20 (mM) | |
| 3 | 1 | drop | dithiothreitol | 100 (mM) | |
| 4 | 1 | reservoir | sodium citrate | 1.4 (M) | |
| 5 | 1 | reservoir | HEPES | 0.1 (M) |
