6VIB

Observing a ring-cleaving dioxygenase in action through a crystalline lens - enol tautomers of ACMS bidentately bound structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	58.330, 58.330, 232.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.294 - 1.840
R-factor	0.2012
Rwork	0.197
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.020
RMSD bond angle	1.680
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	1.870
High resolution limit [Å]	1.838	4.990	1.840
Rmerge	0.143	0.117	0.935
Number of reflections	21430	1273	1038
<I/σ(I)>	5.2
Completeness [%]	99.6	99.4	100
Redundancy	36.8	31.3	37.8

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