4DHM
Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-11-15 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.200, 112.280, 62.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.520 - 1.700 |
R-factor | 0.1536 |
Rwork | 0.152 |
R-free | 0.18720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.022 |
RMSD bond angle | 1.882 |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.520 | 1.850 | |
High resolution limit [Å] | 1.700 | 12.000 | 1.700 |
Rmerge | 0.036 | 0.022 | 0.128 |
Number of reflections | 31580 | 86 | 6598 |
<I/σ(I)> | 30.69 | 69.18 | 9.73 |
Completeness [%] | 98.2 | 73.5 | 93.1 |
Redundancy | 5.58 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 28% PEG400, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |