8EQP

Crystal structure of E.coli DsbA mutant E24A/E37A/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	2022-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	61.262, 80.217, 105.734
Unit cell angles	90.00, 93.55, 90.00

Refinement procedure

Resolution	61.140 - 2.300
R-factor	0.1989
Rwork	0.196
R-free	0.25340
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 (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.530	105.530	2.160
High resolution limit [Å]	2.100	9.140	2.100
Rmerge	0.122	0.070	0.696
Rmeas	0.143	0.082	0.822
Rpim	0.074	0.042	0.431
Total number of observations	219355	2847	15915
Number of reflections	59879	773	4517
<I/σ(I)>	6.3	15	1.7
Completeness [%]	99.8	99.7	97.4
Redundancy	3.7	3.7	3.5
CC(1/2)	0.989	0.959	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl