7LSL

Cu-bound crystal structure of the engineered cyt cb562 variant, DiCyt2 - H63A, crystallized in the presence of Ni(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)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	54.630, 60.870, 64.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.140 - 1.640
R-factor	0.2089
Rwork	0.206
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.928
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]	44.140	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.727	1.099
Rmeas	0.737	1.113
Rpim	0.117	0.172
Number of reflections	26018	2468
<I/σ(I)>	16.34	4.2
Completeness [%]	95.4	93.45
Redundancy	44.6	44.6
CC(1/2)	0.890	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG1500 25%, NH4Ac 200 mM, pH 7 MOPS 100 mM