5KQF
(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.158, 102.158, 169.780 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 88.390 - 1.980 |
R-factor | 0.2229 |
Rwork | 0.221 |
R-free | 0.25127 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.196 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 88.390 |
High resolution limit [Å] | 1.980 |
Number of reflections | 37248 |
<I/σ(I)> | 33.4 |
Completeness [%] | 100.0 |
Redundancy | 19.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.4 | 295 | 10% PEG5000 MME, 9% PEG8000, 0.2 M ammonium iodide, 0.2 M sodium citrate, pH 6.4 |