7FRQ
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b
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 | 2019-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96874 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.465, 89.465, 106.381 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.770 - 2.010 |
R-factor | 0.1713 |
Rwork | 0.170 |
R-free | 0.21690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 1.461 |
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] | 53.190 | 53.210 | 2.040 |
High resolution limit [Å] | 2.010 | 5.450 | 2.010 |
Rmerge | 0.133 | 0.071 | 1.580 |
Rmeas | 0.144 | 0.077 | 1.721 |
Total number of observations | 195104 | ||
Number of reflections | 31617 | 1464 | 1660 |
<I/σ(I)> | 7.4 | 29.8 | 0.6 |
Completeness [%] | 94.9 | 80.44 | 99.22 |
CC(1/2) | 0.995 | 0.993 | 0.255 |
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 |