4LXA
Crystal Structure of Human Beta Secretase in Complex with Compound 11a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.931, 103.070, 100.227 |
| Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
| Resolution | 37.650 - 1.950 |
| R-factor | 0.2 |
| Rwork | 0.199 |
| R-free | 0.22200 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.086 | 0.070 | 0.435 |
| Number of reflections | 116573 | ||
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 99.8 | 98.3 | 100 |
| Redundancy | 6.3 | 6.1 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 292 | 1.0M ammonium phosphate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
