6DYK

Iron- and Nitric Oxide-bound structure of the engineered cyt b562 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)	1.73
Spacegroup name	C 2 2 21
Unit cell lengths	48.919, 98.690, 178.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.345 - 1.955
R-factor	0.206
Rwork	0.203
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m6t
RMSD bond length	0.019
RMSD bond angle	0.405
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]	49.345	2.004
High resolution limit [Å]	1.955	1.955
Rmerge	0.089	0.192
Number of reflections	31848	3092
<I/σ(I)>	28.5	12.2
Completeness [%]	99.5	98.1
Redundancy	12.6	12
CC(1/2)	0.998	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Drop consists of 2 uL of 25% PEP 426, 50 mM Magnesium Chloride and 0.1 M Bis-Tris (pH 6.0) mixed with 1 uL of 4 mM protein and 2.2 mM Iron(II) Sulfate (Anaerobic crystal growth). Diethylamine NONOate (5 mM) was added to mother liquor prior to crystal harvest