7GU5
PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster12
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 | 89.911, 89.911, 106.523 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.960 - 1.520 |
R-factor | 0.2013 |
Rwork | 0.200 |
R-free | 0.22730 |
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] | 62.862 | 62.862 | 1.620 |
High resolution limit [Å] | 1.520 | 4.560 | 1.520 |
Rmerge | 0.046 | 0.030 | 1.131 |
Rmeas | 0.051 | 0.033 | 1.280 |
Total number of observations | 751513 | ||
Number of reflections | 147107 | 5489 | 23706 |
<I/σ(I)> | 15.09 | 50.21 | 1.24 |
Completeness [%] | 99.8 | 99.7 | 99.6 |
CC(1/2) | 0.999 | 0.999 | 0.546 |
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 |