7D36
Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide
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 | 2013-04-17 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.531, 102.531, 170.115 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.300 |
R-factor | 0.2181 |
Rwork | 0.213 |
R-free | 0.26520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.363 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
Rmerge | 0.094 | 0.041 | 0.520 |
Total number of observations | 199629 | ||
Number of reflections | 24130 | 1349 | 1189 |
<I/σ(I)> | 8.9 | ||
Completeness [%] | 99.5 | 96.4 | 99.3 |
Redundancy | 8.3 | 7.3 | 8.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 18.6% w/v PEG 5000MME |