7NJA
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | RIGAKU MICROMAX-003 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-29 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54187 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.400, 112.101, 62.622 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.580 - 1.750 |
| R-factor | 0.2226 |
| Rwork | 0.220 |
| R-free | 0.26540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aog |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.580 | 25.580 | 1.780 |
| High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
| Rmerge | 0.231 | 0.066 | 0.737 |
| Rmeas | 0.254 | 0.074 | 0.871 |
| Rpim | 0.104 | 0.031 | 0.449 |
| Total number of observations | 1161 | 4241 | |
| Number of reflections | 28879 | 241 | 1275 |
| <I/σ(I)> | 5.5 | 14.1 | 1.1 |
| Completeness [%] | 97.5 | 95 | 78.6 |
| Redundancy | 5.5 | 4.8 | 3.3 |
| CC(1/2) | 0.983 | 0.996 | 0.453 |
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 |
