7FRO
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 277 |
Detector technology | PIXEL |
Collection date | 2019-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96874 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.583, 89.583, 106.360 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.580 - 1.930 |
R-factor | 0.159 |
Rwork | 0.158 |
R-free | 0.18760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.599 |
Data reduction software | DIALS |
Data scaling software | xia2.multiplex |
Phasing software | DIMPLE |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.580 | 77.640 | 1.960 |
High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
Rmerge | 0.305 | 0.098 | 6.728 |
Rmeas | 0.328 | 0.107 | 7.245 |
Total number of observations | 293351 | ||
Number of reflections | 37671 | 2034 | 1873 |
<I/σ(I)> | 9.7 | 35.8 | 0.8 |
Completeness [%] | 100.0 | 100 | 100 |
CC(1/2) | 0.936 | 0.888 | 0.182 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME |