2OHP
X-ray crystal structure of beta secretase complexed with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-04-30 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.541, 102.541, 169.062 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.580 - 2.250 |
| R-factor | 0.234 |
| Rwork | 0.232 |
| R-free | 0.28100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.421 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | C-SEARCH ((IN-HOUSE MR PROGRAM) |
| Refinement software | REFMAC (5.2.0019g) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 47.580 |
| High resolution limit [Å] | 2.250 |
| Rmerge | 0.091 |
| Number of reflections | 25567 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 293 | 20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.60 |
