4TRW
Structure of BACE1 complex with a syn-HEA-type inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-10 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.90000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.285, 103.661, 102.000 |
| Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
| Resolution | 49.720 - 2.850 |
| Rwork | 0.208 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qp8 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.665 |
| Data reduction software | SCALEPACK |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
| High resolution limit [Å] | 2.850 | 7.730 | 2.850 |
| Rmerge | 0.097 | 0.035 | 0.669 |
| Total number of observations | 158067 | ||
| Number of reflections | 38857 | ||
| <I/σ(I)> | 6.6 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 4.1 | 3.9 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 100mM Sodium citrate, 200mM Ammonium sulfate, 14%(v/v) PEG 10000 |
