5QD6
Crystal structure of BACE complex with BMC004
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-01-17 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.496, 102.545, 99.671 |
Unit cell angles | 90.00, 104.07, 90.00 |
Refinement procedure
Resolution | 27.600 - 2.510 |
R-factor | 0.165 |
Rwork | 0.163 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.942 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 27.603 |
High resolution limit [Å] | 2.505 |
Rmerge | 0.069 |
Number of reflections | 52679 |
Completeness [%] | 96.3 |
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 5-FOLD EXCESS OF BMC004 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO, 10% H2O (1.8% DMSO IN DROP). CRYO-PROTECTANT WAS 1.2M AMMONIUM SULFATE, 25%(V/V) GLYCEROL, 1.8% DMSO, 1MM BMC004. |