4BEK
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
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 | 2008-12-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.592, 103.592, 166.710 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.860 - 2.390 |
| R-factor | 0.20705 |
| Rwork | 0.205 |
| R-free | 0.23910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zmg |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.280 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0070) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.860 | 2.480 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Rmerge | 0.120 | 0.820 |
| Number of reflections | 21558 | |
| <I/σ(I)> | 17.85 | 2.65 |
| Completeness [%] | 99.8 | 98.7 |
| Redundancy | 14.12 | 13.38 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | CRYSTALLIZATION CONDITIONS: 2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K |
