6PVZ

E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid)

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	2016-11-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	117.590, 63.430, 74.231
Unit cell angles	90.00, 125.02, 90.00

Refinement procedure

Resolution	28.728 - 1.990
R-factor	0.1681
Rwork	0.166
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.569
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.730	28.730	2.040
High resolution limit [Å]	1.990	9.100	1.990
Rmerge	0.057	0.022	0.297
Rmeas	0.065	0.026	0.347
Rpim	0.032	0.013	0.177
Total number of observations	122486	1143	8081
Number of reflections	30860	325	2188
<I/σ(I)>	15.9	36.5	4.2
Completeness [%]	99.5	95.1	98.8
Redundancy	4	3.5	3.7
CC(1/2)	0.999	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate