7GU3
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster9
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 | 90.382, 90.382, 106.805 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.190 - 1.740 |
R-factor | 0.1989 |
Rwork | 0.198 |
R-free | 0.22930 |
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] | 63.134 | 63.134 | 1.850 |
High resolution limit [Å] | 1.740 | 5.210 | 1.740 |
Rmerge | 0.064 | 0.030 | 1.025 |
Rmeas | 0.072 | 0.034 | 1.141 |
Total number of observations | 509729 | ||
Number of reflections | 99548 | 3745 | 15869 |
<I/σ(I)> | 12.18 | 41.3 | 1.04 |
Completeness [%] | 99.7 | 99.8 | 98.1 |
CC(1/2) | 0.999 | 0.999 | 0.529 |
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 |