6VIA

Observing a ring-cleaving dioxygenase in action through a crystalline lens - a seven-membered lactone 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 6M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	58.517, 58.517, 231.902
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.732 - 1.591
R-factor	0.2071
Rwork	0.204
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.014
RMSD bond angle	1.334
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	1.620
High resolution limit [Å]	1.590	4.320	1.590
Rmerge	0.083	0.046	0.821
Total number of observations	1009118
Number of reflections	32318	1834	1600
<I/σ(I)>	5.9
Completeness [%]	98.2	95.2	100
Redundancy	31.2	26.9	33.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	18% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5