8UIQ

H47Q NicC with 2-mercaptopyridine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	183
Detector technology	PIXEL
Collection date	2023-04-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	47.376, 69.244, 115.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.360 - 2.170
R-factor	0.2469
Rwork	0.245
R-free	0.28290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.360	2.518	2.248
High resolution limit [Å]	2.170	2.431	2.170
Rmerge	0.196	1.010
Number of reflections	20480	1199	1991
<I/σ(I)>	7.66
Completeness [%]	98.6
Redundancy	6.8
CC(1/2)	0.997	0.917	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M Hepes, pH 7.5, 15-25% polyethylene glycol (PEG) 3350, and 0.2 M magnesium chloride hexahydrate
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M Hepes, pH 7.5, 15-25% polyethylene glycol (PEG) 3350, and 0.2 M magnesium chloride hexahydrate