5QDZ
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a
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 | 90.054, 90.054, 106.712 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.027 - 2.141 |
R-factor | 0.1807 |
Rwork | 0.179 |
R-free | 0.22490 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.021 |
RMSD bond angle | 1.724 |
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] | 62.966 | 62.966 | 2.270 |
High resolution limit [Å] | 2.140 | 6.390 | 2.140 |
Rmerge | 0.121 | 0.039 | 0.892 |
Rmeas | 0.135 | 0.043 | 0.991 |
Total number of observations | 280751 | ||
Number of reflections | 53314 | 2011 | 8616 |
<I/σ(I)> | 9.9 | 33.28 | 1.7 |
Completeness [%] | 100.0 | 99.9 | 99.9 |
CC(1/2) | 0.997 | 0.999 | 0.515 |
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 |