5YGY
Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
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 | 2013-08-06 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.149, 102.149, 171.125 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.300 |
R-factor | 0.1957 |
Rwork | 0.191 |
R-free | 0.23540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.494 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
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 | 0.100 | 0.044 | 0.529 |
Number of reflections | 24045 | 1309 | 1180 |
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.3 | 94.2 | 99.7 |
Redundancy | 5.4 | 4.8 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 20.5%(w/v) PEG5000MME |