5JSP

New Mechanistic Insight from Substrate and Product Bound Structures of the Metal-dependent Dimethylsulfoniopropionate Lyase DddQ

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	CCD
Collection date	2015-11-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979332
Spacegroup name	P 21 21 21
Unit cell lengths	48.745, 88.101, 92.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.769 - 2.200
R-factor	0.1916
Rwork	0.190
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4la2
RMSD bond length	0.016
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.769	38.769	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.036	0.263
Rmeas	0.096	0.043	0.308
Rpim	0.036	0.017	0.114
Total number of observations	150584	4463	21811
Number of reflections	20992
<I/σ(I)>	17	33.5	7.1
Completeness [%]	99.9	98.3	99.8
Redundancy	7.2	6.1	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis-Tris propane pH 6.5, 0.2 M NaBr, 21% PEG 3350