4FRJ
Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-03-21 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 101.544, 101.544, 168.457 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.950 |
| R-factor | 0.1877 |
| Rwork | 0.186 |
| R-free | 0.21910 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.288 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.090 | 0.034 | 0.802 |
| Number of reflections | 36345 | ||
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 95.3 | 99.9 | 71.7 |
| Redundancy | 8.3 | 8.1 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 20% PEG 5000 monomethyl ether, 200 mM ammonium iodide, 180 mM sodium citrate (pH 6.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K |
