6H08

The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a His175Me-His proximal ligand substitution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	72.920, 106.770, 163.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.860 - 1.900
R-factor	0.1796
Rwork	0.178
R-free	0.20540
RMSD bond length	0.008
RMSD bond angle	1.222
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.860	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.052	0.392
Rmeas	0.057	0.425
Rpim	0.022	0.163
Number of reflections	100412	4877
<I/σ(I)>	19.2	4.3
Completeness [%]	99.1	97.15
Redundancy	6.6	6.5
CC(1/2)	0.999	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	5 mM cobalt(II) chloride hexahydrate, 5 mM cadmium chloride hemi(pentahydrate), 5 mM magnesium chloride hexahydrate, 5 mM nickel(II) chloride hexahydrate, 0.1 M HEPES pH 7.5 and 12% w/v PEG 3350