6VI7

Probing extradiol dioxygenase mechanism in NAD(+) biosynthesis by viewing reaction cycle intermediates - a substrate bidentately 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 PILATUS 6M-F
Wavelength(s)	0.97919
Spacegroup name	P 65 2 2
Unit cell lengths	58.040, 58.040, 231.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.955 - 2.617
R-factor	0.2077
Rwork	0.199
R-free	0.28950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.014
RMSD bond angle	1.290
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	2.660
High resolution limit [Å]	2.610	7.080	2.610
Rmerge	0.221	0.106	1.224
Rmeas	0.226	0.109	1.248
Rpim	0.045	0.025	0.241
Total number of observations	196633
Number of reflections	7721	471	374
<I/σ(I)>	4.3
Completeness [%]	99.7	95.3	100
Redundancy	25.5	19.2	26.3
CC(1/2)		0.988	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5