7LRV

Ni-bound crystal structure of the engineered cyt cb562 variant, DiCyt2, crystallized in the presence of Ni(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	2019-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977
Spacegroup name	P 21 21 21
Unit cell lengths	54.910, 60.720, 63.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.610 - 1.400
R-factor	0.1913
Rwork	0.190
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.006
RMSD bond angle	0.781
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]	41.610	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.744	0.959
Rmeas	0.756	0.973
Rpim	0.133	0.163
Number of reflections	42610	4185
<I/σ(I)>	152.76	9.62
Completeness [%]	99.8	99.12
Redundancy	32.2	28.3
CC(1/2)	0.738	0.804

Crystallization Conditions

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