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 |