7A2U
Crystal structure of the Fyn SH3 domain L112V-S114N-S115T at pH 4.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97910 |
| Spacegroup name | P 61 |
| Unit cell lengths | 46.039, 46.039, 58.898 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.940 - 1.700 |
| R-factor | 0.1642 |
| Rwork | 0.162 |
| R-free | 0.19960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ua6 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.389 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_3951) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.940 | 19.940 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.072 | 0.033 | 0.497 |
| Rmeas | 0.078 | 0.037 | 0.620 |
| Rpim | 0.031 | 0.015 | 0.361 |
| Total number of observations | 300 | 836 | |
| Number of reflections | 14723 | 55 | 356 |
| <I/σ(I)> | 13.9 | 34.4 | 1.6 |
| Completeness [%] | 98.8 | 90.9 | 88.1 |
| Redundancy | 5.7 | 5.5 | 2.3 |
| CC(1/2) | 0.999 | 0.999 | 0.694 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 298 | 1.5 M ammonium sulfate, 0.1 sodium acetate |
