4RCE
Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 98 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-09-02 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.217, 102.217, 170.426 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.400 |
| R-factor | 0.2019 |
| Rwork | 0.199 |
| R-free | 0.24770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.242 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.160 | 2.400 |
| Rmerge | 0.213 | 0.097 | |
| Number of reflections | 21126 | ||
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 99.1 | 99.7 | 98.2 |
| Redundancy | 14.1 | 12.9 | 14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.6 | 298 | 20% polyethylene glycol 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate, pH 6.6, VAPOR DIFFUSION, temperature 298K |
