4FGX
Crystal structure of bace1 with novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-05-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97915 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 104.710, 128.730, 76.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.144 - 1.590 |
| R-factor | 0.1678 |
| Rwork | 0.167 |
| R-free | 0.18130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.118 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.144 | 1.590 | |
| High resolution limit [Å] | 1.500 | 4.480 | 1.500 |
| Rmerge | 0.064 | 0.026 | 0.582 |
| Number of reflections | 68706 | 3077 | 12913 |
| <I/σ(I)> | 17.01 | 52.74 | 2.95 |
| Completeness [%] | 99.0 | 93.6 | 98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.7 M Li2SO4/100 mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K |
