6PMF

Crystal Structure of EcDsbA in complex with aniline 15

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	2014-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	117.720, 64.070, 74.730
Unit cell angles	90.00, 125.53, 90.00

Refinement procedure

Resolution	37.280 - 1.950
R-factor	0.1927
Rwork	0.191
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.004
RMSD bond angle	0.572
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]	57.050	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.064	0.586
Rmeas	0.073	0.673
Rpim	0.036	0.329
Number of reflections	33087	4802
<I/σ(I)>	12.8
Completeness [%]	99.9	99.9
Redundancy	4.1	2.2
CC(1/2)	0.998	0.884

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