5QCV
Crystal structure of BACE complex with BMC023
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 105 |
Detector technology | CCD |
Collection date | 2004-09-02 |
Detector | MAR CCD 165 mm |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.485, 104.384, 99.932 |
Unit cell angles | 90.00, 104.08, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.250 |
R-factor | 0.184 |
Rwork | 0.182 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.951 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 40.003 |
High resolution limit [Å] | 2.250 |
Rmerge | 0.060 |
Number of reflections | 76362 |
Completeness [%] | 98.0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 292 | CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 3.8-FOLD EXCESS OF BMC012-AA-3 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (1.4% DMSO IN DROP). CRYO-PROTECTANT WAS 20%(V/V) GLYCEROL, 80% (V/V) RESERVOIR SOLUTION |