9NHG

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

This is a non-PDB format compatible entry.

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	2018-07-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	114.764, 64.946, 74.531
Unit cell angles	90.00, 125.89, 90.00

Refinement procedure

Resolution	37.150 - 2.040
R-factor	0.175
Rwork	0.172
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286:000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.490	2.100
High resolution limit [Å]	2.040	2.040
Rmerge	0.099	0.712
Rmeas	0.114	0.821
Rpim	0.056	0.403
Total number of observations	117158	8359
Number of reflections	28163	2076
<I/σ(I)>	11.5	2
Completeness [%]	99.5
Redundancy	4.2	4
CC(1/2)	0.997	0.689

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