6PDH

Crystal Structure of EcDsbA in a complex with purified pyrazole 9

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	2018-07-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	C 1 2 1
Unit cell lengths	119.214, 50.295, 91.980
Unit cell angles	90.00, 118.11, 90.00

Refinement procedure

Resolution	36.890 - 1.960
R-factor	0.199
Rwork	0.197
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dsb
RMSD bond length	0.006
RMSD bond angle	0.758
Data reduction software	XDS
Data scaling software	Aimless (1.11.12)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.370	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.080	0.491
Rmeas	0.094	0.610
Rpim	0.050	0.356
Number of reflections	37141	1035
<I/σ(I)>	10.2	1
Completeness [%]	96.0	41.9
Redundancy	6.6	3.1
CC(1/2)	0.997	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	25-35 % PEG MME 2000, 100-300 mM KBr