7TEP

Crystal structure of a Cu-bound cytochrome cb562 variant in the presence of reductant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.115830
Spacegroup name	P 1 21 1
Unit cell lengths	47.080, 80.570, 49.440
Unit cell angles	90.00, 102.33, 90.00

Refinement procedure

Resolution	48.300 - 2.700
R-factor	0.2619
Rwork	0.253
R-free	0.33930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.019
RMSD bond angle	1.994
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.057	0.146
Rmeas	0.068	0.174
Rpim	0.036	0.094
Number of reflections	9592	900
<I/σ(I)>	16.66	6.5
Completeness [%]	95.9
Redundancy	3.3
CC(1/2)	0.998	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25% PEG1500, 0.1 M Bis-Tris, 0.2 M ammonium acetate