6VI8

Observing a ring-cleaving dioxygenase in action through a crystalline lens - a superoxo bound structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97919
Spacegroup name	P 65 2 2
Unit cell lengths	58.040, 58.040, 231.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.020 - 1.950
R-factor	0.2138
Rwork	0.208
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1. 10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.946	5.290	1.950
Rmerge	0.090	0.039	0.941
Rmeas	0.092	0.040	0.964
Rpim	0.020	0.010	0.206
Number of reflections	17991	1056	853
<I/σ(I)>	7.4
Completeness [%]	99.9	97.7	100
Redundancy	20.3	16.5	21.2
CC(1/2)		0.999	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	15% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5