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