8DN0

E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide

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	2018-03-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	114.840, 65.500, 74.890
Unit cell angles	90.00, 125.98, 90.00

Refinement procedure

Resolution	37.326 - 1.570
R-factor	0.1725
Rwork	0.171
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.540	53.540	1.290
High resolution limit [Å]	1.260	6.920	1.260
Rmerge	0.114	0.048	1.025
Rmeas	0.133	0.056	1.207
Rpim	0.068	0.029	0.626
Total number of observations	442863	2810	21782
Number of reflections	119812	778	5893
<I/σ(I)>	4.9	19.9	1.4
Completeness [%]	99.9	99.7	99.9
Redundancy	3.7	3.6	3.7
CC(1/2)	0.995	0.994	0.122

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