7MK4

Co-bound crystal structure of the engineered cyt cb562 variant, DiCyt2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-23
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.529, 61.075, 64.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.420 - 1.270
R-factor	0.1966
Rwork	0.196
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.006
RMSD bond angle	0.805
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.420	1.315
High resolution limit [Å]	1.269	1.269
Rmerge	0.067	0.847
Rmeas	0.072	0.953
Rpim	0.024	0.429
Number of reflections	57551	5614
<I/σ(I)>	10	1.5
Completeness [%]	99.8	98.86
Redundancy	7.2	4.7
CC(1/2)	0.999	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	298	PEG1500 25%, NaCl 140 mM, pH 6.6 MES 100 mM