7GTW
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster1
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 | 89.781, 89.781, 106.547 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.810 - 1.510 |
R-factor | 0.1857 |
Rwork | 0.185 |
R-free | 0.20610 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.807 | 62.807 | 1.600 |
High resolution limit [Å] | 1.510 | 4.530 | 1.510 |
Rmerge | 0.060 | 0.037 | 1.097 |
Rmeas | 0.066 | 0.041 | 1.242 |
Total number of observations | 767758 | ||
Number of reflections | 149826 | 5605 | 24194 |
<I/σ(I)> | 12.38 | 40.83 | 1.13 |
Completeness [%] | 99.9 | 99.8 | 99.6 |
CC(1/2) | 0.999 | 0.998 | 0.510 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |