6QZ5
Structure of Mcl-1 in complex with compound 8a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 39.941, 39.941, 326.692 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.1958 |
| Rwork | 0.194 |
| R-free | 0.22450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qfq |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.527 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.040 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.099 | 0.495 |
| Number of reflections | 12022 | |
| <I/σ(I)> | 13 | 1.1 |
| Completeness [%] | 94.4 | 61.5 |
| Redundancy | 4.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate |
