6DYH

Vanadyl-bound structure of the engineered cyt cb562 variant, CH3Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	31.973, 83.482, 39.033
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	38.371 - 1.830
R-factor	0.1866
Rwork	0.183
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bc5
RMSD bond length	0.008
RMSD bond angle	0.925
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]	38.371	1.913
High resolution limit [Å]	1.830	1.830
Rmerge	0.051	0.335
Number of reflections	16624	1698
<I/σ(I)>	12.2	3.1
Completeness [%]	93.3	95.22
Redundancy	3.5	3.4
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Drop consists of 1 uL of 40% PPG, 200 mM calcium chloride and 0.1 M Bis-Tris (pH 5.5) mixed with 1 uL of 3.5 mM protein and 2 mM Vanadyl Sulfate (Anaerobic crystal growth)