6JSF
Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2017-09-08 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.535, 102.535, 170.350 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.1861 |
| Rwork | 0.183 |
| R-free | 0.21270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.291 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.130 | 0.417 |
| Number of reflections | 24210 | 1198 |
| <I/σ(I)> | 20.9 | |
| Completeness [%] | 99.6 | |
| Redundancy | 9.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.2 M sodium citrate, 0.2 M ammonium iodide, 18.4%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5 |
