6Y1J
14-3-3 sigma in complex with IkappaBalpha pS63 peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.03320 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.460, 111.820, 62.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.492 - 1.127 |
| R-factor | 0.1702 |
| Rwork | 0.170 |
| R-free | 0.18330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fr3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.971 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.492 | 45.490 | 1.150 |
| High resolution limit [Å] | 1.127 | 6.170 | 1.130 |
| Rmerge | 0.065 | 0.041 | 0.699 |
| Rmeas | 0.070 | 0.044 | 0.743 |
| Rpim | 0.023 | 0.014 | 0.250 |
| Total number of observations | 7391 | 45868 | |
| Number of reflections | 108705 | 756 | 5338 |
| <I/σ(I)> | 15.1 | 49.3 | 2.7 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 8.8 | 9.8 | 8.6 |
| CC(1/2) | 0.998 | 0.992 | 0.872 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.095 M Na-HEPES pH 7.1, 27% PEG400, 0.19 M Calcium chloride, 5% Glycerol |
