3WB4
Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one
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 | 2011-07-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.208, 102.208, 169.984 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.455 - 2.250 |
| R-factor | 0.2128 |
| Rwork | 0.211 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.352 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 6.100 | 2.250 |
| Rmerge | 0.091 | 0.029 | 0.501 |
| Number of reflections | 24378 | ||
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 95.0 | 91 | 94.4 |
| Redundancy | 8 | 6.5 | 8.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.164M Na3-citrate, 0.15M ammonium iodide, 22.8%(w/v) PEG5000MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
