5QEW
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000470b
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 | 89.562, 89.562, 106.202 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.563 - 1.826 |
R-factor | 0.2132 |
Rwork | 0.212 |
R-free | 0.23060 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.022 |
RMSD bond angle | 1.728 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.563 | 77.563 | 1.940 |
High resolution limit [Å] | 1.830 | 5.460 | 1.830 |
Rmerge | 0.051 | 0.020 | 0.868 |
Rmeas | 0.056 | 0.023 | 0.977 |
Total number of observations | 435356 | ||
Number of reflections | 84534 | 3175 | 13606 |
<I/σ(I)> | 17.14 | 64.22 | 1.53 |
Completeness [%] | 99.9 | 99.9 | 99.6 |
CC(1/2) | 1.000 | 1.000 | 0.512 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol |