8EQQ

Crystal structure of E.coli DsbA mutant E37A

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	2020-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	61.840, 81.067, 105.247
Unit cell angles	90.00, 93.64, 90.00

Refinement procedure

Resolution	49.100 - 2.130
R-factor	0.1865
Rwork	0.184
R-free	0.23080
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 (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.100	49.100	2.050
High resolution limit [Å]	2.010	9.630	2.010
Rmerge	0.097	0.029	1.433
Rmeas	0.112	0.034	1.665
Rpim	0.056	0.017	0.837
Total number of observations	266008	2455	15685
Number of reflections	68997	662	4157
<I/σ(I)>	8.5	31.3	0.9
Completeness [%]	99.4	98.4	93.1
Redundancy	3.9	3.7	3.8
CC(1/2)	0.997	0.998	0.387

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