8UF9

EcDsbA in complex with 2-benzyl-4-phenylthiazole-5-carboxylic acid

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	2016-08-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	117.630, 63.560, 96.340
Unit cell angles	90.00, 141.01, 90.00

Refinement procedure

Resolution	33.330 - 2.160
R-factor	0.176
Rwork	0.173
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.008
RMSD bond angle	0.955
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.800	2.280
High resolution limit [Å]	2.160	2.160
Rmerge	0.095	0.376
Rmeas	0.110	0.435
Rpim	0.055	0.215
Total number of observations	92157	13470
Number of reflections	23560	3434
<I/σ(I)>	9	3.6
Completeness [%]	97.9
Redundancy	3.9	3.9
CC(1/2)	0.993	0.868

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