8EQO

Crystal structure of E.coli DsbA mutant 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	117.635, 63.090, 74.408
Unit cell angles	90.00, 126.65, 90.00

Refinement procedure

Resolution	34.180 - 1.620
R-factor	0.1563
Rwork	0.155
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
Data reduction software	MOSFLM
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]	48.100	48.100	1.650
High resolution limit [Å]	1.620	8.890	1.620
Rmerge	0.033	0.020	0.242
Rmeas	0.038	0.023	0.281
Rpim	0.019	0.012	0.141
Total number of observations	203208	1193	8835
Number of reflections	54574	345	2392
<I/σ(I)>	19.7	44	4.1
Completeness [%]	98.8	94.7	88
Redundancy	3.7	3.5	3.7
CC(1/2)	0.999	0.999	0.928

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