4R92
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.680, 89.460, 131.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.910 - 1.710 |
| R-factor | 0.1935 |
| Rwork | 0.192 |
| R-free | 0.21660 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.740 |
| High resolution limit [Å] | 1.710 | 4.620 | 1.710 |
| Rmerge | 0.075 | 0.040 | 0.468 |
| Number of reflections | 107305 | ||
| <I/σ(I)> | 11.4 | ||
| Completeness [%] | 97.1 | 99.8 | 100 |
| Redundancy | 5.1 | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0, vapor diffusion, hanging drop, temperature 277K |
