7LSN

Ni-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)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	55.640, 60.660, 64.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.330 - 1.520
R-factor	0.2085
Rwork	0.207
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.007
RMSD bond angle	0.809
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]	30.330	1.574
High resolution limit [Å]	1.520	1.520
Rmerge	0.678	1.112
Rmeas	0.692	1.133
Rpim	0.131	0.214
Number of reflections	34089	3348
<I/σ(I)>	53.12	4.3
Completeness [%]	99.6	99.7
Redundancy	27.7	28
CC(1/2)	0.810	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG1500 25%, (NH4)2SO4 120 mM, pH 8 EPPS 100 mM