5KKN
Crystal structure of human ACC2 BC domain in complex with ND-646, the primary amide of ND-630
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 141.671, 141.671, 163.188 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.600 |
| R-factor | 0.22198 |
| Rwork | 0.220 |
| R-free | 0.26563 |
| Structure solution method | SAD |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.633 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.065 | 0.475 |
| Number of reflections | 47726 | |
| <I/σ(I)> | 12.7 | 2.6 |
| Completeness [%] | 92.3 | 93.9 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Tris pH 7, 2.8 M sodium formate |
