9HE0

Crystal structure of CyuA C289A mutant from Methanococcus maripaludis with [4Fe-4S] clusters in complex with glycerol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978
Spacegroup name	P 32 2 1
Unit cell lengths	73.694, 73.694, 251.349
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 3.180
R-factor	0.2111
Rwork	0.209
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.486
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	STARANISO (2.4.9)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2-5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.900	19.900	3.422
High resolution limit [Å]	3.180	9.297	3.184
Rmerge	0.449	0.108	4.383
Rmeas	0.461	0.111	4.496
Rpim	0.104	0.027	0.997
Number of reflections	11320	566	566
<I/σ(I)>	6.5	20.837	1.324
Completeness [%]	81.3
Redundancy	19.6
CC(1/2)	0.996	0.997	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	ANAEROBY (<1.5 ppm O2) 12% w/v PEG 4000 0.1M tri-sodium citrate dihydrate pH 5.5 0.1M NaCl