6VI6

Observing a ring-cleaving dioxygenase in action through a crystalline lens - a substrate monodentately 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 S 6M
Wavelength(s)	0.97919
Spacegroup name	P 65 2 2
Unit cell lengths	57.990, 57.990, 231.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.995 - 1.901
R-factor	0.204
Rwork	0.199
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.015
RMSD bond angle	1.410
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.086	0.050	0.896
Rmeas	0.088	0.052	0.920
Rpim	0.021	0.013	0.206
Total number of observations	365092
Number of reflections	19246	1111	948
<I/σ(I)>	6.9
Completeness [%]	99.7	95.5	100
Redundancy	19	15.2	19.7
CC(1/2)		0.999	0.981

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