6UJ1
BACE2 mutant in complex with a macrocyclic compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2016-04-18 |
| Detector | DECTRIS PILATUS3 R CdTe 300K |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 123.068, 123.068, 118.055 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.770 - 3.030 |
| R-factor | 0.2457 |
| Rwork | 0.240 |
| R-free | 0.29060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ewy |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.564 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.770 | 3.140 |
| High resolution limit [Å] | 3.000 | 3.030 |
| Number of reflections | 20418 | 2015 |
| <I/σ(I)> | 11.22 | |
| Completeness [%] | 99.9 | |
| Redundancy | 2 | |
| CC(1/2) | 1.000 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 0.1 M MES (pH6) 1.4 M (NH4)2SO4 6% isopropanol 4% tertbutanol |
