7GUB
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster19
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 | 91.037, 91.037, 106.951 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 63.460 - 1.940 |
R-factor | 0.2706 |
Rwork | 0.270 |
R-free | 0.30350 |
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] | 63.461 | 63.461 | 2.050 |
High resolution limit [Å] | 1.940 | 5.790 | 1.940 |
Rmerge | 0.173 | 0.037 | 0.742 |
Rmeas | 0.196 | 0.041 | 0.843 |
Total number of observations | 356926 | ||
Number of reflections | 70207 | 2779 | 10935 |
<I/σ(I)> | 7.35 | 33.35 | 1.93 |
Completeness [%] | 95.0 | 99.9 | 91.3 |
CC(1/2) | 0.990 | 0.997 | 0.948 |
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 |