6DYI

Co(II)-bound structure of the engineered cyt cb562 variant, H3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	44.580, 45.940, 126.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.250 - 1.964
R-factor	0.2096
Rwork	0.204
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.006
RMSD bond angle	0.668
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.250	2.087
High resolution limit [Å]	1.960	1.960
Rmerge	0.139	0.667
Number of reflections	9672	924
<I/σ(I)>	9.1	2.1
Completeness [%]	99.8	97
Redundancy	10.7	11
CC(1/2)	0.988	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Drop consists of 1 uL of 25% PEG 5000 MME, 200 mM Calcium Chloride and 0.1 M Tris (pH 8.5) mixed with 1 uL of 5 mM protein and 10 mM Cobalt(II) Chloride