6POI

Crystal Structure of EcDsbA in complex phenyl ether 25

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	117.750, 63.670, 96.600
Unit cell angles	90.00, 140.96, 90.00

Refinement procedure

Resolution	34.910 - 1.770
R-factor	0.1713
Rwork	0.170
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.012
RMSD bond angle	0.942
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]	37.080	1.870
High resolution limit [Å]	1.770	1.770
Rmerge	0.064	0.563
Rmeas	0.074	0.649
Rpim	0.036	0.318
Number of reflections	43841	6376
<I/σ(I)>	14.1	2.3
Completeness [%]	99.7	99.8
Redundancy	4.1	4.1
CC(1/2)	0.998	0.770

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