4HW3
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-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-06-19 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.97856 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 139.446, 58.760, 140.675 |
Unit cell angles | 90.00, 90.71, 90.00 |
Refinement procedure
Resolution | 29.980 - 2.400 |
R-factor | 0.2162 |
Rwork | 0.215 |
R-free | 0.26280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.411 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.053 | 0.299 |
<I/σ(I)> | 23.7 | 2.55 |
Completeness [%] | 98.2 | 96.3 |
Redundancy | 3.5 | 2.7 |
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 |