7LV1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-15
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	34.172, 83.211, 38.570
Unit cell angles	90.00, 100.83, 90.00

Refinement procedure

Resolution	37.880 - 1.910
R-factor	0.1954
Rwork	0.191
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.008
RMSD bond angle	0.842
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.880	1.978
High resolution limit [Å]	1.910	1.910
Rmerge	0.063	0.214
Rmeas	0.067	0.237
Rpim	0.022	0.099
Number of reflections	16289	1530
<I/σ(I)>	20.9	5.8
Completeness [%]	98.8	93.62
Redundancy	8.07	5.8
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	PEG1500 25%, CaCl2 200 mM, pH 6 MES 100 mM