5QDD
Crystal structure of BACE complex with BMC020 hydrolyzed
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-06-26 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.729, 102.670, 100.037 |
Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
Resolution | 45.370 - 2.000 |
R-factor | 0.171 |
Rwork | 0.170 |
R-free | 0.18700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.849 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 45.367 |
High resolution limit [Å] | 2.003 |
Rmerge | 0.051 |
Number of reflections | 105373 |
Completeness [%] | 98.0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 5 | 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 XIV 6.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 7-FOLD EXCESS OF BMC020 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O. CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, 25%(V/V)GLYCEROL, 2.0% DMSO, 1MM BMC020. |