3UQP
Crystal structure of Bace1 with its 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 | 2011-07-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97915 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 104.390, 128.060, 76.170 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.456 - 1.770 |
| R-factor | 0.1659 |
| Rwork | 0.165 |
| R-free | 0.18910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b8l |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.114 |
| 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] | 40.456 | 1.820 | |
| High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
| Rmerge | 0.081 | 0.030 | 0.495 |
| Rmeas | 0.033 | 0.553 | |
| Number of reflections | 43705 | 463 | 3370 |
| <I/σ(I)> | 13.3 | 40.38 | 2.82 |
| Completeness [%] | 87.4 | 73.1 | 92 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.7M Li2SO4, 100mM HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 293K |
