7FRI
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226
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 | 2019-07-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96874 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.593, 89.593, 106.363 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.680 - 1.860 |
R-factor | 0.1621 |
Rwork | 0.161 |
R-free | 0.19490 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.569 |
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] | 62.680 | 62.720 | 1.890 |
High resolution limit [Å] | 1.860 | 5.050 | 1.860 |
Rmerge | 0.123 | 0.058 | 1.742 |
Rmeas | 0.132 | 0.063 | 1.873 |
Total number of observations | 337879 | ||
Number of reflections | 41976 | 2265 | 2031 |
<I/σ(I)> | 9.8 | 39.7 | 0.6 |
Completeness [%] | 100.0 | 99.74 | 99.66 |
CC(1/2) | 0.991 | 0.969 | 0.301 |
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 |