4FM7
Crystal Structure of BACE with Compound 14g
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-11-24 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.471, 103.905, 100.682 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.880 - 1.560 |
R-factor | 0.2291 |
Rwork | 0.227 |
R-free | 0.26370 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.170 |
Data scaling software | SCALA (3.3.9) |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.682 | 100.682 | 1.640 |
High resolution limit [Å] | 1.557 | 4.920 | 1.557 |
Rmerge | 0.020 | 0.307 | |
Total number of observations | 8549 | 8809 | |
Number of reflections | 51711 | ||
<I/σ(I)> | 18.3 | 24.6 | 2.6 |
Completeness [%] | 92.3 | 98.6 | 60.8 |
Redundancy | 4 | 4.6 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | 30% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4; protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K |