6EJ2
BACE1 compound 28
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-10 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97242 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 101.580, 101.580, 170.730 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.680 - 1.460 |
| R-factor | 0.2076 |
| Rwork | 0.206 |
| R-free | 0.23180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.680 | 1.510 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.167 | 1.015 |
| Number of reflections | 88595 | |
| <I/σ(I)> | 5.2 | |
| Completeness [%] | 97.9 | |
| Redundancy | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18% PEG 5k MME, 0.2M AmI, 0.2M sodium citrate pH 6.5 |
