2WF3
Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.453, 76.868, 104.478 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.900 - 2.080 |
R-factor | 0.16634 |
Rwork | 0.164 |
R-free | 0.21656 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.120 |
High resolution limit [Å] | 2.080 | 2.080 |
Rmerge | 0.110 | 0.440 |
Number of reflections | 24009 | |
<I/σ(I)> | 15.8 | 3.6 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 5.4 |
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 |