8CXD

Crystal Structure of EcDsbA in a complex with phenylmethanol

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	2019-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	117.725, 62.577, 74.722
Unit cell angles	90.00, 126.35, 90.00

Refinement procedure

Resolution	33.160 - 1.800
R-factor	0.1756
Rwork	0.175
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.007
RMSD bond angle	0.778
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]	47.950	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.085	1.352
Rmeas	0.101
Rpim	0.053	0.932
Number of reflections	50152	1792
<I/σ(I)>	8.6
Completeness [%]	98.3	68.9
Redundancy	6.8	5.2
CC(1/2)	0.999	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293.15	11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2