1CP3
CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM1A |
| Synchrotron site | ESRF |
| Beamline | BM1A |
| Temperature [K] | 277 |
| Detector technology | IMAGE PLATE |
| Collection date | 1996-02 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.900, 69.100, 93.800 |
| Unit cell angles | 90.00, 101.20, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.300 |
| R-factor | 0.188 |
| Rwork | 0.188 |
| R-free | 0.28400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | A HOMOLOGY MODEL WAS USED |
| RMSD bond length | 0.013 |
| RMSD bond angle | 25.680 * |
| Data reduction software | MARXDS |
| Data scaling software | MARSCALE |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.500 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.069 | 0.237 |
| Number of reflections | 24128 | 5092 * |
| <I/σ(I)> | 12.9 | 3.7 |
| Completeness [%] | 83.7 | 78.6 |
| Redundancy | 1.6 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 4 * | HANGING DROP, RESERVOIR: 5% PEG8000, 0.05 M MAGNESIUM ACETATE, 0.09 M SODIUM CACODYLATE, 0.08 M SODIUM SULFATE, PH 6.4, 4 DEG. CELSIUS, vapor diffusion - hanging drop, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5.3 (mg/ml) | |
| 2 | 1 | reservoir | PEG8000 | 5 (%(w/v)) | |
| 3 | 1 | reservoir | magnesium acetate | 50 (mM) | |
| 4 | 1 | reservoir | sodium cacodylate | 90 (mM) | |
| 5 | 1 | reservoir | sodium sulphate | 80 (mM) |
