6BR4

Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.541870
Spacegroup name	C 1 2 1
Unit cell lengths	116.224, 63.937, 74.510
Unit cell angles	90.00, 126.15, 90.00

Refinement procedure

Resolution	52.840 - 1.990
R-factor	0.1729
Rwork	0.168
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.879
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.840	2.060
High resolution limit [Å]	1.990	1.990
Rmerge	0.047	0.261
Number of reflections	29804
<I/σ(I)>	16.8
Completeness [%]	98.0
Redundancy	3.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	293	11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate