7FQP
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 278 |
Detector technology | PIXEL |
Collection date | 2017-06-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.560, 89.560, 106.380 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.820 - 1.880 |
R-factor | 0.1781 |
Rwork | 0.177 |
R-free | 0.20690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.681 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | DIMPLE |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.670 | 1.930 | |
High resolution limit [Å] | 1.880 | 8.410 | 1.880 |
Rmerge | 0.117 | 0.043 | 1.235 |
Rmeas | 0.126 | 0.046 | 1.345 |
Total number of observations | 299070 | ||
Number of reflections | 40568 | 511 | 2952 |
<I/σ(I)> | 10.18 | 38.79 | 1.07 |
Completeness [%] | 99.8 | 97.1 | 100 |
CC(1/2) | 0.998 | 0.999 | 0.517 |
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 |