7FRU
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 277 |
Detector technology | PIXEL |
Collection date | 2019-07-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96874 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.541, 89.541, 106.301 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.810 - 1.980 |
R-factor | 0.1677 |
Rwork | 0.166 |
R-free | 0.21280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.544 |
Data reduction software | DIALS |
Data scaling software | xia2.multiplex |
Phasing software | DIMPLE |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.150 | 53.170 | 2.010 |
High resolution limit [Å] | 1.980 | 5.370 | 1.980 |
Rmerge | 0.120 | 0.110 | 1.384 |
Rmeas | 0.141 | 0.133 | 1.615 |
Total number of observations | 111660 | ||
Number of reflections | 33204 | 1830 | 1603 |
<I/σ(I)> | 6.7 | 20 | 0.7 |
Completeness [%] | 95.2 | 97.08 | 92.61 |
CC(1/2) | 0.911 | 0.874 | 0.329 |
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 |