4DHP
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 | 2011-12-06 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.250, 112.230, 62.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.530 - 1.750 |
| R-factor | 0.1558 |
| Rwork | 0.154 |
| R-free | 0.19600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.488 |
| Data reduction software | XDS |
| 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] | 19.530 | 1.850 | |
| High resolution limit [Å] | 1.750 | 12.000 | 1.750 |
| Rmerge | 0.066 | 0.027 | 0.249 |
| Number of reflections | 28885 | 85 | 4268 |
| <I/σ(I)> | 28.26 | 76.14 | 7.27 |
| Completeness [%] | 97.9 | 72.6 | 95.9 |
| Redundancy | 8.13 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 26% PEG400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
