8EOC

Crystal structure of E.coli DsbA mutant E24A/K58A

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	2020-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	118.013, 63.590, 74.716
Unit cell angles	90.00, 126.77, 90.00

Refinement procedure

Resolution	37.320 - 1.470
R-factor	0.1773
Rwork	0.176
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.410	48.410	1.490
High resolution limit [Å]	1.470	8.040	1.470
Rmerge	0.048	0.032	0.767
Rmeas	0.056	0.038	0.894
Rpim	0.028	0.019	0.454
Total number of observations	279376	1653	11759
Number of reflections	74603	470	3263
<I/σ(I)>	11.2	28.7	1.4
Completeness [%]	98.6	94.9	87.6
Redundancy	3.7	3.5	3.6
CC(1/2)	0.998	0.997	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate