7LR5

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	2019-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	54.630, 60.920, 63.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.320 - 1.700
R-factor	0.1926
Rwork	0.189
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.802
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]	41.320	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.724	0.931
Rmeas	0.734	0.944
Rpim	0.116	0.156
Number of reflections	23765	2334
<I/σ(I)>	35.1	6.5
Completeness [%]	99.5	99.62
Redundancy	38.7	36.7
CC(1/2)	0.878	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG1500 25%, pH 8 EPPS 100 mM, No salt,