4DPF
BACE-1 in complex with a HEA-macrocyclic type inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.760, 76.710, 103.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.390 - 1.800 |
| R-factor | 0.1944 |
| Rwork | 0.192 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.030 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.940 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.077 | 0.325 |
| Number of reflections | 35772 | |
| <I/σ(I)> | 2.3 | |
| Completeness [%] | 98.9 | 93.2 |
| Redundancy | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.5 | 291 | 18% PEG 1000, 0.1 Na-Acetate pH4.5, 5% Glycerol, vapor diffusion, temperature 291K |
