5IF4
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.748, 87.842, 54.072 |
| Unit cell angles | 90.00, 99.68, 90.00 |
Refinement procedure
| Resolution | 29.305 - 2.392 |
| R-factor | 0.1622 |
| Rwork | 0.156 |
| R-free | 0.21780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.070 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.480 |
| High resolution limit [Å] | 2.392 | 2.400 |
| Rmerge | 0.058 | 0.215 |
| Number of reflections | 13659 | |
| <I/σ(I)> | 14.55 | 2.49 |
| Completeness [%] | 94.1 | 98.5 |
| Redundancy | 2.8 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | PEG 3350, Bis-Tris, Magnesium chloride |
