5IEZ
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-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-05-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.914, 136.046, 63.499 |
| Unit cell angles | 90.00, 101.62, 90.00 |
Refinement procedure
| Resolution | 29.841 - 2.600 |
| R-factor | 0.1982 |
| Rwork | 0.194 |
| R-free | 0.27690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.213 |
| 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 | 2.760 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.047 | 0.312 |
| Number of reflections | 18621 | |
| <I/σ(I)> | 24.23 | 2.93 |
| Completeness [%] | 90.8 | 82.6 |
| Redundancy | 2.5 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 292 | PEG 3350, magnesium chloride, Bis-Tris |
