3UDN
Crystal Structure of BACE with Compound 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-18 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.432, 103.397, 98.548 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.750 - 2.193 |
R-factor | 0.194 |
Rwork | 0.189 |
R-free | 0.28830 |
Structure solution method | RIGID BODY REFINEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.378 |
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 | 2.280 |
High resolution limit [Å] | 2.193 | 4.740 | 2.193 |
Rmerge | 0.103 | 0.042 | 0.580 |
Number of reflections | 19236 | ||
<I/σ(I)> | 6.8 | ||
Completeness [%] | 97.3 | 96 | 95.2 |
Redundancy | 4.2 | 4.7 | 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 |