7BDP
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-30 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.989, 111.691, 62.463 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.632 - 1.750 |
R-factor | 0.1748 |
Rwork | 0.173 |
R-free | 0.21650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aog |
RMSD bond length | 0.006 |
RMSD bond angle | 0.800 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.632 | 41.632 | 1.780 |
High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
Rmerge | 0.074 | 0.022 | 0.401 |
Rmeas | 0.080 | 0.024 | 0.476 |
Rpim | 0.032 | 0.011 | 0.251 |
Number of reflections | 28431 | 247 | 1383 |
<I/σ(I)> | 17.3 | ||
Completeness [%] | 97.1 | 99 | 86.8 |
Redundancy | 6.1 | 5.1 | 3.3 |
CC(1/2) | 0.999 | 0.998 | 0.836 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol |