6B95
Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K
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 | PIXEL |
Collection date | 2017-06-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.11583 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 87.960, 87.960, 104.630 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.980 - 1.950 |
R-factor | 0.1875 |
Rwork | 0.186 |
R-free | 0.23070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.158 |
Data reduction software | XDS (Jun 1, 2017) |
Data scaling software | XSCALE (Jun 1, 2017) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.980 | 43.980 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.087 | 0.021 | 1.837 |
Rmeas | 0.098 | 0.024 | 2.053 |
Total number of observations | 170040 | ||
Number of reflections | 34580 | 445 | 2515 |
<I/σ(I)> | 11.61 | 52.3 | 0.81 |
Completeness [%] | 99.8 | 99.3 | 100 |
Redundancy | 4.917 | 4.728 | 4.993 |
CC(1/2) | 0.999 | 0.999 | 0.281 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | well solution: 0.2 M magnesium acetate tetrahydrate, 20% PEG 3350 |