7N4G

Co-bound crystal structure of the engineered cyt cb562 variant, AB2-H100A, crystallized in the presence of Co(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.6
Spacegroup name	P 1 21 1
Unit cell lengths	35.210, 78.270, 39.000
Unit cell angles	90.00, 100.68, 90.00

Refinement procedure

Resolution	34.600 - 1.930
R-factor	0.2701
Rwork	0.264
R-free	0.32450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.009
RMSD bond angle	1.191
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]	34.600	1.999
High resolution limit [Å]	1.930	1.930
Rmerge	0.589	0.814
Rmeas	0.613
Rpim	0.164	0.224
Number of reflections	15651	1535
<I/σ(I)>	159.03	6.55
Completeness [%]	98.9
Redundancy	13.9
CC(1/2)	0.820	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	PEG1500 25%, MgCl2 200 mM, pH 8 EPPS 100 mM