6POH

Crystal Structure of EcDsbA in complex alkyl ether 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	118.050, 63.740, 74.540
Unit cell angles	90.00, 124.95, 90.00

Refinement procedure

Resolution	35.040 - 1.670
R-factor	0.1649
Rwork	0.164
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.006
RMSD bond angle	0.744
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.170	1.760
High resolution limit [Å]	1.670	1.670
Rmerge	0.058	0.544
Rmeas	0.067	0.625
Rpim	0.033	0.304
Number of reflections	52681	7677
<I/σ(I)>	14.3	2.4
Completeness [%]	100.0	100
Redundancy	4.2	4.1
CC(1/2)	0.999	0.796

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