9FSL

Crystal structure of CyuA from Methanococcus maripaludis with [2Fe-2S] clusters solved by Fe-SAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.7389
Spacegroup name	P 21 21 21
Unit cell lengths	64.166, 77.226, 153.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.980 - 2.417
R-factor	0.234
Rwork	0.232
R-free	0.27610
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.985	76.985	2.621
High resolution limit [Å]	2.417	7.431	2.417
Rmerge	0.111	0.059	4.069
Rmeas	0.114	0.061	4.156
Rpim	0.023	0.012	0.840
Total number of observations	540267	27514	28039
Number of reflections	23186	1159	1159
<I/σ(I)>	16.52	43.36	1.48
Completeness [%]	92.4	100	55.7
Completeness (spherical) [%]	77.2	100.0	18.2
Completeness (ellipsoidal) [%]	92.4	100.0	55.7
Redundancy	23.3	23.74	24.19
CC(1/2)	0.998	0.998	0.750
Anomalous completeness (spherical)	75.4	100.0	17.6
Anomalous completeness	91.1	100.0	55.5
Anomalous redundancy	12.6	14.2	12.8
CC(ano)	0.352	0.453	0.052
|DANO|/σ(DANO)	0.8	2.4	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.528 Å	1.000, 1.000, 1.000
2.791 Å	0.000, 0.000, 0.000
2.407 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	ANAEROBY (<1.5 ppm O2) 14% w/v PEG 4K 0.1M Mes pH 6.5 O.1M NaCl 0.1M MgCl2