4DHR
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 | RIGAKU MICROMAX-007 HF |
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, 112.340, 62.510 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.490 - 1.400 |
R-factor | 0.1271 |
Rwork | 0.126 |
R-free | 0.15790 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.026 |
RMSD bond angle | 2.301 |
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] | 45.490 | 1.500 | |
High resolution limit [Å] | 1.400 | 12.000 | 1.400 |
Rmerge | 0.035 | 0.022 | 0.301 |
Number of reflections | 56179 | 98 | 10309 |
<I/σ(I)> | 22.96 | 60.86 | 4.06 |
Completeness [%] | 98.2 | 83.8 | 97.7 |
Redundancy | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 28% PEG400, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |