7LRB

Ni-bound crystal structure of the engineered cyt cb562 variant, DiCyt2, crystallized in the presence of Ni(II) (M1) and Cu(II) (M2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.59
Spacegroup name	P 21 21 21
Unit cell lengths	54.630, 61.050, 64.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.630 - 1.780
R-factor	0.1807
Rwork	0.177
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.006
RMSD bond angle	0.864
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.630	1.844
High resolution limit [Å]	1.780	1.780
Rmerge	0.736	0.777
Rmeas	0.751	0.796
Rpim	0.145	0.169
Number of reflections	20861	1911
<I/σ(I)>	31.17	6.16
Completeness [%]	97.7	91.7
Redundancy	26	21.6
CC(1/2)	0.676	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG1500 25%, Ammonium acetate 160 mM, pH 8.4 EPPS 100 mM