4LC7
Aminooxazoline inhibitor of BACE-1
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 | 2010-08-26 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.938, 103.900, 100.498 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.780 - 1.700 |
R-factor | 0.20328 |
Rwork | 0.202 |
R-free | 0.23692 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jp9 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.276 |
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 | 1.800 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.108 | 0.303 |
Number of reflections | 40513 | |
<I/σ(I)> | 12.4 | 2.8 |
Completeness [%] | 93.6 | 74.8 |
Redundancy | 7.2 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 279 | 16% PEG3K, 0.1M NaAcetate pH 4.5, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 279K |