4N00
Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-10-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.990, 103.910, 100.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.140 - 1.800 |
| R-factor | 0.19819 |
| Rwork | 0.196 |
| R-free | 0.23522 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jp9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.129 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.000 |
| High resolution limit [Å] | 1.800 |
| Rmerge | 0.094 |
| Number of reflections | 35504 |
| <I/σ(I)> | 13.2 |
| Completeness [%] | 96.9 |
| Redundancy | 6.82 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 16% PEG3K, 0.1M NaAcetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
