6DYG

Fe(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	34.739, 83.513, 39.088
Unit cell angles	90.00, 99.99, 90.00

Refinement procedure

Resolution	38.495 - 1.490
R-factor	0.1921
Rwork	0.191
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.011
RMSD bond angle	1.040
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]	38.495	1.527
High resolution limit [Å]	1.490	1.490
Rmerge	0.041	0.450
Number of reflections	35186	2999
<I/σ(I)>	23.87	2.35
Completeness [%]	97.9	84.45
Redundancy	6.4	4.2
CC(1/2)	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Drop consists of 2 uL of 25% PEG 1500, 200 mM Magnesium Chloride and 0.1 M Bis-Tris (pH 6.5) mixed with 1 uL of 2.7 mM protein and 1.5 mM Iron(II) Sulfate (Anaerobic crystal growth)