7S1F

Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)

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	2011-12-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953690
Spacegroup name	C 1 2 1
Unit cell lengths	116.131, 63.985, 74.333
Unit cell angles	90.00, 126.10, 90.00

Refinement procedure

Resolution	56.493 - 1.760
R-factor	0.1632
Rwork	0.161
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DsbA wt
RMSD bond length	0.012
RMSD bond angle	1.247
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (dev_1760)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.060	1.760
High resolution limit [Å]	1.510	1.510
Rmerge		0.397
Rmeas	0.049
Rpim	0.025	0.229
Total number of observations	169127
Number of reflections	43413	6326
<I/σ(I)>	20.3	2
Completeness [%]	99.3	99.8
Redundancy	3.9	3.9

Crystallization Conditions

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