7FQS
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000555a
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 | 89.560, 89.560, 106.470 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.820 - 2.120 |
R-factor | 0.1674 |
Rwork | 0.165 |
R-free | 0.22090 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.672 |
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 | 2.180 | |
High resolution limit [Å] | 2.120 | 9.480 | 2.120 |
Rmerge | 0.153 | 0.051 | 1.498 |
Rmeas | 0.166 | 0.056 | 1.621 |
Total number of observations | 187278 | ||
Number of reflections | 28522 | 366 | 2087 |
<I/σ(I)> | 7.44 | 23.2 | 1.29 |
Completeness [%] | 100.0 | 98.4 | 100 |
CC(1/2) | 0.996 | 0.997 | 0.514 |
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 |