6PNR
A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9573 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 102.620, 122.667, 126.733 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.560 - 1.900 |
R-factor | 0.1794 |
Rwork | 0.176 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5aed |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.360 | 49.360 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.090 | 0.028 | 1.572 |
Rmeas | 0.100 | 0.032 | 1.775 |
Rpim | 0.043 | 0.014 | 0.812 |
Total number of observations | 663655 | 4006 | 28954 |
Number of reflections | 126226 | 871 | 6167 |
<I/σ(I)> | 10.3 | 36 | 1 |
Completeness [%] | 100.0 | 98.5 | 100 |
Redundancy | 5.3 | 4.6 | 4.7 |
CC(1/2) | 0.998 | 0.999 | 0.348 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 15% PEG 4000, 0.1 M MgCl2, 0.05 M Tris-HCl, pH 8.0 |