5QD4
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] | 100 |
Detector technology | CCD |
Collection date | 2004-12-03 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.244, 103.781, 100.961 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 56.219 - 2.112 |
R-factor | 0.1707 |
Rwork | 0.169 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.792 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 56.219 |
High resolution limit [Å] | 2.112 |
Rmerge | 0.065 |
Number of reflections | 93651 |
Completeness [%] | 98.9 |
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 PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XII 8.45MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 2.5-FOLD EXCESS OF BMC023 ADDED FROM A 25MM STOCK SOLUTION IN DMSO (2% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 0.5MM BMC023, 2% DMSO. |