7FRP
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b
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 | 89.523, 89.523, 106.253 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.800 - 1.770 |
R-factor | 0.1708 |
Rwork | 0.170 |
R-free | 0.20290 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.584 |
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] | 44.760 | 44.780 | 1.800 |
High resolution limit [Å] | 1.770 | 4.800 | 1.770 |
Rmerge | 0.109 | 0.052 | 2.246 |
Rmeas | 0.115 | 0.055 | 2.366 |
Total number of observations | 472200 | ||
Number of reflections | 48515 | 2613 | 2403 |
<I/σ(I)> | 10.1 | 42.6 | 0.5 |
Completeness [%] | 100.0 | 99.96 | 100 |
CC(1/2) | 0.997 | 0.996 | 0.315 |
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 |