7LSJ

Cu-bound crystal structure of the engineered cyt cb562 variant, DiCyt2 - H63A, crystallized in the presence of Cu(II)

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	2021-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.885
Spacegroup name	P 1 21 1
Unit cell lengths	34.280, 82.720, 38.500
Unit cell angles	90.00, 100.78, 90.00

Refinement procedure

Resolution	34.400 - 1.260
R-factor	0.1754
Rwork	0.175
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.826
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]	34.400	1.305
High resolution limit [Å]	1.260	1.260
Rmerge	0.748	1.130
Rmeas	0.765	1.158
Rpim	0.159	0.247
Number of reflections	54833	5120
<I/σ(I)>	11.09	2.71
Completeness [%]	95.5	92.07
Redundancy	23.5	22.3
CC(1/2)	0.804	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG1500 24%, CaCl2 200 mM, pH 8 EPPS 100 mM