5QCP
Crystal structure of BACE complex with BMC018
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-09-19 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.014, 103.364, 100.120 |
Unit cell angles | 90.00, 103.70, 90.00 |
Refinement procedure
Resolution | 19.390 - 2.450 |
R-factor | 0.166 |
Rwork | 0.164 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.067 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 97.271 |
High resolution limit [Å] | 2.450 |
Rmerge | 0.062 |
Number of reflections | 59766 |
Completeness [%] | 99.4 |
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 XIII 8.3MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 5-FOLD EXCESS OF BMC018 ADDED FROM A 50MM STOCK SOLUTION IN DMSO (2.0% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25%(V/V) GLYCEROL, 2.0% DMSO, 1MM BMC018. |