6DYL

Vanadyl-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)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	49.031, 98.405, 178.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.200 - 1.691
R-factor	0.1881
Rwork	0.187
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m6t
RMSD bond length	0.011
RMSD bond angle	1.019
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]	49.200	1.759
High resolution limit [Å]	1.691	1.691
Rmerge	0.079	0.334
Number of reflections	48286	4705
<I/σ(I)>	28.02	7.92
Completeness [%]	98.6	98.1
Redundancy	13.3	13.4
CC(1/2)	0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Drop consists of 1 uL of 35% PEP 426, 50 mM Magnesium Chloride and 0.1 M Bis-Tris (pH 5.5) mixed with 1 uL of 4 mM protein and 2.2 mM Vanadyl Sulfate (Anaerobic crystal growth)