6U57

KDO8PS Structure Determined at the EuXFEL using Segmented Flow Injection

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-09-20
Detector	AGIPD
Wavelength(s)	1.3316
Spacegroup name	I 2 3
Unit cell lengths	118.000, 118.000, 118.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.800
R-factor	0.1924
Rwork	0.186
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x8f
RMSD bond length	0.006
RMSD bond angle	1.471
Data reduction software	CrystFEL (0.8.0)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	6888	674
<I/σ(I)>	4.61	0.95
Completeness [%]	100.0	100
Redundancy	184.2	147.4
CC(1/2)	0.637	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.3	293	8.75-12 mg/mL KDO8PS in 20 mM Tris-HCl pH=7.3, 125 mM KCl, 2 mM beta-mercaptoethanol with 16-20% w/v poly(ethylene glycol) methyl ether