4TRZ
Structure of BACE1 complex with 2-thiophenyl 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 | 2013-12-04 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.90000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.872, 102.420, 101.587 |
| Unit cell angles | 90.00, 103.49, 90.00 |
Refinement procedure
| Resolution | 49.100 - 3.250 |
| R-factor | 0.2647 |
| Rwork | 0.263 |
| R-free | 0.29510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qp8 |
| Data reduction software | SCALEPACK |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.240 |
| High resolution limit [Å] | 3.160 | 3.160 |
| Number of reflections | 27835 | |
| <I/σ(I)> | 16 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 100mM Sodium citrate, 200mM Ammonium sulfate, 23%(v/v) PEG 10000 |
