4WY1
Crystal structure of human BACE-1 bound to Compound 24B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-07 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.856, 103.719, 100.579 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.430 - 1.980 |
| R-factor | 0.1699 |
| Rwork | 0.167 |
| R-free | 0.21990 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data scaling software | SCALA (3.3.16) |
| Refinement software | BUSTER-TNT (BUSTER 2.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.579 | 100.579 | 2.080 |
| High resolution limit [Å] | 1.976 | 6.250 | 1.976 |
| Rmerge | 0.014 | 0.412 | |
| Rmeas | 0.076 | ||
| Rpim | 0.035 | 0.011 | 0.251 |
| Total number of observations | 130873 | 4245 | 18060 |
| Number of reflections | 27776 | ||
| <I/σ(I)> | 19.3 | 72.6 | 3.3 |
| Completeness [%] | 99.9 | 99.4 | 99.9 |
| Redundancy | 4.7 | 4.4 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 30% PEG 200;0.1 M sodium acetate, pH 5.2-5.4; protein buffer is NaBorate, pH 8.5 |
