5QFJ
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 90.451, 90.451, 107.302 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 63.268 - 1.954 |
R-factor | 0.1924 |
Rwork | 0.191 |
R-free | 0.23070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.708 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 63.268 | 63.268 | 2.070 |
High resolution limit [Å] | 1.950 | 5.840 | 1.950 |
Rmerge | 0.086 | 0.038 | 0.941 |
Rmeas | 0.096 | 0.042 | 1.044 |
Total number of observations | 363674 | ||
Number of reflections | 71068 | 2664 | 11330 |
<I/σ(I)> | 9.99 | 31.07 | 1.22 |
Completeness [%] | 99.8 | 99.9 | 98.8 |
CC(1/2) | 0.998 | 0.998 | 0.531 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |