8CI4

Crystal structure of doubly S-methanethiolated rabbit M-type creatine kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.9763
Spacegroup name	I 4 2 2
Unit cell lengths	198.760, 198.760, 71.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.850 - 2.010
R-factor	0.2068
Rwork	0.206
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.194
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.084
High resolution limit [Å]	2.010	2.012
Number of reflections	47490	4616
<I/σ(I)>	17.54	1
Completeness [%]	99.8	98.5
Redundancy	13.5	13.4
CC(1/2)	0.999	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	1.35 M sodium citrate, 0.1 M HEPES pH 7.9