7B1P
Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-04 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.576, 74.805, 104.974 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.920 - 1.770 |
Rwork | 0.186 |
R-free | 0.21100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d88 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.900 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 60.920 | 60.920 | 1.830 |
High resolution limit [Å] | 1.770 | 9.540 | 1.770 |
Rmerge | 0.051 | 0.042 | 0.166 |
Rmeas | 0.056 | 0.049 | 0.209 |
Number of reflections | 34586 | 275 | 1859 |
<I/σ(I)> | 24.66 | 39.54 | 5.89 |
Completeness [%] | 90.8 | 94.2 | 52.1 |
Redundancy | 5.998 | 4.989 | 2.431 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 15% PEG 1,500 in water |