3MSJ
Structure of bace (beta secretase) in complex with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 229.196, 98.829, 63.132 |
| Unit cell angles | 90.00, 103.36, 90.00 |
Refinement procedure
| Resolution | 111.800 - 1.800 |
| R-factor | 0.1775 |
| Rwork | 0.177 |
| R-free | 0.20846 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b8l |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.353 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 111.800 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.053 | 0.678 |
| Number of reflections | 126584 | |
| <I/σ(I)> | 7.2 | 1 |
| Completeness [%] | 94.7 | 94.2 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 273 | 10% PEG 4000, 100MM MES PH 6.0, VAPOR DIFFUSION, TEMPERATURE 273K, temperature 273 KK |
