6PML

Crystal Structure of EcDsbA in complex benzyl ether 23

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	117.540, 63.740, 96.190
Unit cell angles	90.00, 140.85, 90.00

Refinement procedure

Resolution	34.840 - 2.000
R-factor	0.1846
Rwork	0.182
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.003
RMSD bond angle	0.532
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]	53.100	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.092	0.617
Rmeas	0.108	0.736
Rpim	0.056	0.394
Number of reflections	29762	4161
<I/σ(I)>	9.3	1.9
Completeness [%]	97.8	94.5
Redundancy	3.5	3.1
CC(1/2)	0.995	0.675

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