3L5D
Structure of BACE Bound to SCH723873
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 | 2003-07-22 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.233, 89.222, 130.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.630 - 1.750 |
Rwork | 0.199 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.784 |
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] | 35.630 | 50.000 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.074 | 0.035 | 0.572 |
Number of reflections | 110768 | ||
<I/σ(I)> | 8.2 | ||
Completeness [%] | 99.8 | 98.6 | 99.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |