2XFK
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-07-10 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.864, 76.845, 104.467 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.900 - 1.800 |
R-factor | 0.16456 |
Rwork | 0.163 |
R-free | 0.19515 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.060 | 0.240 |
Number of reflections | 36639 | |
<I/σ(I)> | 26.5 | 4.8 |
Completeness [%] | 99.6 | 94.8 |
Redundancy | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2 |