4HW2
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-07-11 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.07816 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 121.997, 134.327, 62.043 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.800 |
R-factor | 0.2169 |
Rwork | 0.217 |
R-free | 0.24520 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 1.900 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | CNS (1.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.850 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.047 | 0.411 |
Number of reflections | 25097 | |
<I/σ(I)> | 21.7 | 3 |
Completeness [%] | 97.7 | 95 |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |