9PRE

Crystal structure of oxidised E.coli DsbA in complex with propiolic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.948
Spacegroup name	P 43 21 2
Unit cell lengths	100.561, 100.561, 45.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.970 - 1.680
R-factor	0.1575
Rwork	0.156
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.970	1.710
High resolution limit [Å]	1.680	1.680
Number of reflections	51423	1464
<I/σ(I)>	1.7
Completeness [%]	99.8
Redundancy	4
CC(1/2)	0.994	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate pH 6.1