2VNN
Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-03 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.469, 76.699, 104.174 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.780 - 1.870 |
| R-factor | 0.174 |
| Rwork | 0.173 |
| R-free | 0.21100 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.417 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.3.0006) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.070 | 0.440 |
| Number of reflections | 176192 | |
| <I/σ(I)> | 21.9 | 4.4 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 5.4 | 5.3 |
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 |
