5QF5
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001440b
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 | 89.756, 89.756, 106.438 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.878 - 1.725 |
R-factor | 0.1869 |
Rwork | 0.186 |
R-free | 0.20210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.431 |
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] | 77.731 | 77.731 | 1.830 |
High resolution limit [Å] | 1.730 | 5.170 | 1.730 |
Rmerge | 0.066 | 0.043 | 0.937 |
Rmeas | 0.074 | 0.047 | 1.072 |
Total number of observations | 510531 | ||
Number of reflections | 100866 | 3767 | 16285 |
<I/σ(I)> | 11.7 | 34.38 | 1.23 |
Completeness [%] | 99.9 | 99.9 | 99.4 |
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 |