9FIG

Crystal structure of the arginine kinase Sar s 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.978564
Spacegroup name	P 21 21 21
Unit cell lengths	48.476, 80.904, 100.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.662 - 1.400
Rwork	0.164
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.480	48.480	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.066	0.034	1.244
Rmeas	0.079	0.040	1.462
Rpim	0.042	0.021	0.763
Number of reflections	77680	571	3783
<I/σ(I)>	13.8
Completeness [%]	99.0
Redundancy	6.5	5.9	6.8
CC(1/2)	0.999	0.998	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350