7FRL
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917
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 | 2019-07-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96874 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.589, 89.589, 106.334 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.830 - 1.790 |
R-factor | 0.163 |
Rwork | 0.162 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.593 |
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] | 53.170 | 53.190 | 1.820 |
High resolution limit [Å] | 1.790 | 4.860 | 1.790 |
Rmerge | 0.128 | 0.058 | 2.831 |
Rmeas | 0.135 | 0.062 | 2.996 |
Total number of observations | 456378 | ||
Number of reflections | 47018 | 2528 | 2301 |
<I/σ(I)> | 8.3 | 36.8 | 0.4 |
Completeness [%] | 100.0 | 100 | 100 |
CC(1/2) | 0.967 | 0.929 | 0.335 |
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 |