28WN

Structure of apo-CdCpfC with 2Fe2S cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 2
Unit cell lengths	66.233, 133.286, 45.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 1.870
R-factor	0.1737
Rwork	0.173
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.596
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.980	1.939
High resolution limit [Å]	1.870	1.872
Number of reflections	33195	3035
<I/σ(I)>	10.21
Completeness [%]	98.2
Redundancy	13.3
CC(1/2)	0.995	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	15.182% w/m PEG8K, 0.04 M KH2PO4, 20% v/v glycerol