4DJV
Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.503, 89.743, 131.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.920 - 1.730 |
| R-factor | 0.1952 |
| Rwork | 0.194 |
| R-free | 0.22410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| 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 | 1.760 |
| High resolution limit [Å] | 1.730 | 4.680 | 1.730 |
| Rmerge | 0.064 | 0.028 | 0.450 |
| Number of reflections | 104567 | ||
| <I/σ(I)> | 10.3 | ||
| Completeness [%] | 97.7 | 98 | 96.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |
