6JSZ
BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.542, 74.467, 109.135 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.510 - 1.530 |
| R-factor | 0.2258 |
| Rwork | 0.225 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zkg |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.439 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.510 | 1.780 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmeas | 0.040 | 0.563 |
| Number of reflections | 78375 | 28173 |
| <I/σ(I)> | 19.09 | |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 0.1M TRIS pH 8.0, 25% PEG 3350, pH 8.0 |
