6POQ

Crystal Structure of EcDsbA in complex with anisidine 16

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	2014-12-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	118.164, 63.708, 74.793
Unit cell angles	90.00, 125.25, 90.00

Refinement procedure

Resolution	37.310 - 1.800
R-factor	0.1655
Rwork	0.164
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.010
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	0.641
Rmeas	0.067	0.736
Rpim	0.032	0.358
Number of reflections	42176	6131
<I/σ(I)>	16
Completeness [%]	100.0	100
Redundancy	4.2	2.2
CC(1/2)	0.999	0.792

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