4DUS
Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Detector technology | CCD |
Collection date | 2009-02-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.309, 102.309, 169.758 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.500 |
R-factor | 0.2242 |
Rwork | 0.221 |
R-free | 0.28910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.393 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.350 | 2.500 |
Rmerge | 0.093 | 0.049 | 0.436 |
Number of reflections | 18831 | ||
<I/σ(I)> | 12 | ||
Completeness [%] | 99.5 | 97.8 | 100 |
Redundancy | 10.5 | 9.7 | 10.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate, 200mM sodium iodide, , pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |