6XB9

Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with 3-hydroxypropionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979339
Spacegroup name	P 31
Unit cell lengths	178.219, 178.219, 75.915
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.260 - 2.250
R-factor	0.1971
Rwork	0.196
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tlf
RMSD bond length	0.006
RMSD bond angle	1.272
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.250	2.250
Rmerge	0.150	1.642
Number of reflections	127973	20673
<I/σ(I)>	6.35	0.78
Completeness [%]	99.9
Redundancy	4.4
CC(1/2)	0.993	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	100 mM MES-NaOH, pH 6, 30 % w/v poly(acrylic acid sodium salt) 5100, 10 % v/v ethanol, 50 mM MgCl2