7N4F

Ni-bound crystal structure of the engineered cyt cb562 variant, AB2-H100A, 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	2021-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.59
Spacegroup name	P 1 21 1
Unit cell lengths	34.470, 84.650, 39.140
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	35.030 - 1.800
R-factor	0.2124
Rwork	0.208
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.008
RMSD bond angle	0.927
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]	35.030	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.585	0.561
Rmeas	0.613	0.589
Rpim	0.181	0.177
Number of reflections	20432	1985
<I/σ(I)>	271.29	19.4
Completeness [%]	96.3	96.6
Redundancy	11.9
CC(1/2)	0.749	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG1500 25%, MgCl2 200 mM, pH 7 MOPS 100 mM