2VA6
X-ray crystal structure of beta secretase complexed with compound 24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.971, 102.971, 167.280 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.280 - 2.500 |
| R-factor | 0.228 |
| Rwork | 0.224 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.480 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CSearch |
| Refinement software | REFMAC (5.2.0019G) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.000 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.070 | 0.400 |
| Number of reflections | 17850 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 20-22.5% (W/V) PEG 5000 MONOMETHYLETHYL (MME), 200 MM SODIUM CITRATE (PH 6.6) AND 200 MM AMMONIUM IODIDE |
