7BGR
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016
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 | 82.190, 111.680, 62.393 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.320 - 1.800 |
R-factor | 0.1719 |
Rwork | 0.170 |
R-free | 0.21110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aog |
RMSD bond length | 0.006 |
RMSD bond angle | 0.779 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.320 | 34.320 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.076 | 0.023 | 0.316 |
Rmeas | 0.083 | 0.026 | 0.355 |
Rpim | 0.033 | 0.011 | 0.159 |
Total number of observations | 1309 | 7421 | |
Number of reflections | 26985 | 257 | 1548 |
<I/σ(I)> | 16.8 | 38.1 | 4.2 |
Completeness [%] | 99.9 | 98.7 | 98.1 |
Redundancy | 6.1 | 5.1 | 4.8 |
CC(1/2) | 0.998 | 0.999 | 0.933 |
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 |