6DYE

Fe(II)-bound structure of the engineered cyt cb562 variant, CH3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-06
Detector	APEX II CCD
Wavelength(s)	1.38
Spacegroup name	P 1 21 1
Unit cell lengths	32.994, 82.687, 38.779
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	32.450 - 2.250
R-factor	0.2015
Rwork	0.198
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.008
RMSD bond angle	1.025
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.450	2.331
High resolution limit [Å]	2.250	2.250
Rmerge	0.066	0.158
Number of reflections	9680	902
<I/σ(I)>	20.08	6.7
Completeness [%]	98.7	93
Redundancy	6.35	3.09
CC(1/2)	0.940	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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 2 uL of 3 mM protein and 2 mM Iron(II) Sulfate (Anaerobic crystal growth)