6VI5

Observing a ring-cleaving dioxygenase in action through a crystalline lens - a resting state structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	57.930, 57.930, 231.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.029 - 1.604
R-factor	0.2012
Rwork	0.199
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.099	0.078	0.901
Rmeas	0.101	0.080	0.932
Rpim	0.023	0.018	0.233
Total number of observations	627533
Number of reflections	31413	1848	1536
<I/σ(I)>	4.9
Completeness [%]	99.3	99.7	99.9
Redundancy	20	18.8	14.8
CC(1/2)		0.995	0.985

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