7LUJ
Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment 4-methoxy-N-phenylbenzenesulfonamide
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 | 2020-08-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 69.380, 59.446, 105.427 |
Unit cell angles | 90.00, 104.86, 90.00 |
Refinement procedure
Resolution | 46.750 - 2.310 |
R-factor | 0.2263 |
Rwork | 0.228 |
R-free | 0.25990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4k2d |
RMSD bond length | 0.004 |
RMSD bond angle | 0.587 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.750 | 2.370 |
High resolution limit [Å] | 2.310 | 2.310 |
Rmerge | 0.172 | 1.358 |
Rmeas | 0.187 | 1.485 |
Rpim | 0.072 | 0.592 |
Number of reflections | 36537 | 2835 |
<I/σ(I)> | 6.88 | 1.05 |
Completeness [%] | 97.1 | 77.9 |
Redundancy | 6.6 | 5.5 |
CC(1/2) | 0.994 | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 0.1M HEPES pH 7.5 0.2M Li2SO4 29.5% PEG3350 Large excess of 4-methoxy-N-phenylbenzenesulfonamide Protein concentrated to 33 mgml-1 |