4ZPG
BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
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 | CCD |
| Collection date | 2005-03-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.830, 127.680, 77.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.310 - 2.000 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.18750 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER-TNT (2.11.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.083 | 0.037 | 0.550 |
| Total number of observations | 247341 | ||
| Number of reflections | 34982 | ||
| <I/σ(I)> | 7.9 | 40.8 | 3.4 |
| Completeness [%] | 99.7 | 99.7 | 99.3 |
| Redundancy | 7.1 | 6.9 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, |
