5QES
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a
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 | 89.941, 89.941, 106.667 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.891 - 1.745 |
R-factor | 0.184 |
Rwork | 0.183 |
R-free | 0.20440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.819 |
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] | 77.891 | 77.891 | 1.850 |
High resolution limit [Å] | 1.740 | 5.220 | 1.740 |
Rmerge | 0.057 | 0.031 | 0.913 |
Rmeas | 0.064 | 0.035 | 1.042 |
Total number of observations | 496900 | ||
Number of reflections | 98117 | 3669 | 15804 |
<I/σ(I)> | 14.06 | 45.93 | 1.35 |
Completeness [%] | 99.9 | 100 | 99.4 |
CC(1/2) | 0.999 | 0.999 | 0.502 |
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 |