4JPC
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-07-15 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.981, 104.014, 100.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 17.080 - 1.800 |
R-factor | 0.18666 |
Rwork | 0.185 |
R-free | 0.21024 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oah |
RMSD bond length | 0.006 |
RMSD bond angle | 1.105 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.062 | 0.144 |
Number of reflections | 35067 | |
<I/σ(I)> | 16.78 | 6 |
Completeness [%] | 95.7 | 73.5 |
Redundancy | 6.64 | 4.11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 16% PEG3K, 0.1M Na Acetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |