8CZM

Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole

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	2019-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95365
Spacegroup name	C 1 2 1
Unit cell lengths	116.956, 64.900, 75.009
Unit cell angles	90.00, 125.68, 90.00

Refinement procedure

Resolution	37.410 - 1.800
R-factor	0.1976
Rwork	0.197
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.008
RMSD bond angle	0.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.057	1.357
Rmeas	0.061
Rpim	0.032	0.879
Number of reflections	45518	2344
<I/σ(I)>	15.5	0.8
Completeness [%]	98.9	93.1
Redundancy	7	6.3
CC(1/2)	0.999	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293.15	11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2