6UDV
X-ray co-crystal structure of compound 3 bound to human Mcl-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-24 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 43.584, 89.370, 84.952 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.690 - 1.350 |
| R-factor | 0.206 |
| Rwork | 0.204 |
| R-free | 0.24040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.230 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.400 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.059 | 0.845 |
| Number of reflections | 36627 | 3605 |
| <I/σ(I)> | 11 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.02 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Tris pH 8.0, 3% eEthanol, 36% PEG6000 |
