7R75
Structure of human SHP2 in complex with compound 16
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-01-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.115867 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 39.620, 53.350, 215.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.960 - 2.830 |
R-factor | 0.2283 |
Rwork | 0.225 |
R-free | 0.28890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2shp |
RMSD bond length | 0.002 |
RMSD bond angle | 0.466 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.19.1-4122-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.960 | 53.960 | 2.980 |
High resolution limit [Å] | 2.830 | 8.940 | 2.830 |
Rmerge | 0.200 | 0.061 | 1.158 |
Rmeas | 0.216 | 0.064 | 1.252 |
Rpim | 0.079 | 0.021 | 0.466 |
Total number of observations | 71394 | 3587 | 9826 |
Number of reflections | 10445 | 450 | 1447 |
<I/σ(I)> | 8 | 21.9 | 1.7 |
Completeness [%] | 89.3 | 99.9 | 87.9 |
Redundancy | 6.8 | 8 | 6.8 |
CC(1/2) | 0.990 | 0.998 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 293 | 300 mM potassium formate, 14% w/v PEG3350 |