6DYF

Cu(II)-bound structure of the engineered cyt cb562 variant, CH3Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	34.742, 82.882, 38.528
Unit cell angles	90.00, 98.96, 90.00

Refinement procedure

Resolution	41.441 - 1.100
R-factor	0.1473
Rwork	0.147
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.009
RMSD bond angle	1.044
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.441	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.052	0.644
Number of reflections	87061	7327
<I/σ(I)>	16.8	2.46
Completeness [%]	87.0	84.45
Redundancy	6.5	6
CC(1/2)	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Drop consists of 2 uL of 30% PEG 400, 200 mM Magnesium Choride and 0.1 M Bis-Tris (pH 5.5) mixed with 1 uL of 2.7 mM protein and 1.5 mM Copper(II) Sulfate