8IYU

CfbA S11T variant with Ni(II) ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.49
Spacegroup name	P 41
Unit cell lengths	67.180, 67.180, 84.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.500 - 2.100
R-factor	0.1865
Rwork	0.186
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.046	0.027	0.653
Rmeas	0.049	0.030	0.700
Number of reflections	21846	216	2804
<I/σ(I)>	20.71
Completeness [%]	100.0
Redundancy	7.5
CC(1/2)	1.000	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.3M Na-malonate, 0.1M Tris-HCl, 8% (w/v) Gamma-PGA