7S1D

Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39)

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	115.966, 64.220, 74.356
Unit cell angles	90.00, 126.04, 90.00

Refinement procedure

Resolution	33.032 - 1.590
R-factor	0.1598
Rwork	0.158
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DsbA wt
RMSD bond length	0.011
RMSD bond angle	1.247
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (dev_1760)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.423	56.423	1.680
High resolution limit [Å]	1.590	5.030	1.590
Rmerge		0.022	0.402
Rmeas	0.044
Rpim	0.022	0.013	0.232
Total number of observations	232207
Number of reflections	58965	1920	8519
<I/σ(I)>	20	25.6	2
Completeness [%]	99.3	98.2	98.9
Redundancy	3.9	3.7	4

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