7LV4

Cu-bound crystal structure of the engineered cyt cb562 variant, DiCyt2 - H97A, 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	2020-12-16
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	33.964, 83.927, 38.541
Unit cell angles	90.00, 100.67, 90.00

Refinement procedure

Resolution	33.380 - 1.990
R-factor	0.2468
Rwork	0.240
R-free	0.30630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.008
RMSD bond angle	0.906
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]	33.380	2.061
High resolution limit [Å]	1.990	1.990
Rmerge	0.065	0.298
Rmeas	0.070	0.070
Rpim	0.025	0.025
Number of reflections	14495	1409
<I/σ(I)>	15	2.4
Completeness [%]	99.2	97.11
Redundancy	6.18	3.2
CC(1/2)	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG1500 25%, CaCl2 200 mM, pH 7 MOPS 100 mM