3L5E
Structure of BACE Bound to SCH736062
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2004-02-09 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.478, 89.469, 130.645 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.530 |
Rwork | 0.186 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.610 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.560 |
High resolution limit [Å] | 1.530 | 4.140 | 1.530 |
Rmerge | 0.057 | 0.028 | 0.567 |
Number of reflections | 146950 | ||
<I/σ(I)> | 11 | ||
Completeness [%] | 96.4 | 98.1 | 92.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |