3UDK
Crystal Structure of BACE with Compound 6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-09-05 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.797, 104.425, 101.333 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.140 - 2.510 |
R-factor | 0.22307 |
Rwork | 0.219 |
R-free | 0.30562 |
Structure solution method | RIGID BODY REFINEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.869 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
Rmerge | 0.081 | 0.033 | 0.581 |
Number of reflections | 13884 | ||
<I/σ(I)> | 7.9 | ||
Completeness [%] | 99.6 | 97.5 | 99.6 |
Redundancy | 4.8 | 4.7 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K |