7LRR

Co-bound crystal structure of the engineered cyt cb562 variant, DiCyt2, crystallized in the presence of Cu(II) (M1) and Co(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	54.510, 61.150, 64.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.270 - 1.890
R-factor	0.1942
Rwork	0.190
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.820
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]	44.270	1.958
High resolution limit [Å]	1.890	1.890
Rmerge	0.853	0.973
Rmeas	0.868	0.868
Rpim	0.156	0.156
Number of reflections	17578	1611
<I/σ(I)>	14.77	3.3
Completeness [%]	98.5	92.48
Redundancy	30.2	19.4
CC(1/2)	0.883	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG1500 25%, NaCl 200 mM, pH 8 EPPS 100 mM