1BMQ
CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-08-15 |
| Detector | RIGAKU RAXIS II |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 64.700, 64.700, 161.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.500 |
| R-factor | 0.233 |
| Rwork | 0.233 |
| R-free | 0.31700 |
| Structure solution method | OTHER |
| Starting model (for MR) | 1ice |
| RMSD bond length | 0.006 |
| RMSD bond angle | 26.900 * |
| Data reduction software | PROCESS |
| Data scaling software | PROCESS |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 60.000 |
| High resolution limit [Å] | 2.000 |
| Rmerge | 0.097 |
| Number of reflections | 15819 |
| Completeness [%] | 84.1 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6.5 * | 4 * | PROTEIN WAS CRYSTALLIZED FROM 10-15% PEG 6000, 100MM HEPES PH 7.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 20 (mg/ml) | |
| 2 | 1 | drop | citrate | 50 (mM) | |
| 3 | 1 | drop | dithiothreitol | 2.0 (mM) | |
| 4 | 1 | reservoir | PEG4000 | 15 (%) | |
| 5 | 1 | reservoir | 400 (mM) | ||
| 6 | 1 | reservoir | sodium HEPES | 200 (mM) | |
| 7 | 1 | reservoir | sodium cacodylate | 5 (mM) | |
| 8 | 1 | reservoir | beta-octyl glucodside | 0.5 (%) |
