7FQW
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOCR000171b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 278 |
Detector technology | PIXEL |
Collection date | 2017-06-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.580, 89.580, 106.400 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.830 - 2.170 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.23290 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.530 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | DIMPLE |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.690 | 2.230 | |
High resolution limit [Å] | 2.170 | 9.700 | 2.170 |
Rmerge | 0.122 | 0.048 | 0.796 |
Rmeas | 0.146 | 0.057 | 0.948 |
Total number of observations | 85561 | ||
Number of reflections | 26227 | 324 | 1910 |
<I/σ(I)> | 5.58 | 18.18 | 1.12 |
Completeness [%] | 98.5 | 93.1 | 99.7 |
CC(1/2) | 0.993 | 0.995 | 0.522 |
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 |