5AHS

3-Sulfinopropionyl-Coenzyme A (3SP-CoA) desulfinase from Advenella mimgardefordensis DPN7T: holo crystal structure with the substrate analog succinyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-13
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	100.066, 233.493, 121.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	116.746 - 2.300
R-factor	0.2017
Rwork	0.200
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5af7
RMSD bond length	0.002
RMSD bond angle	0.617
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.290	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.080	0.950
Number of reflections	126487
<I/σ(I)>	13.5	2
Completeness [%]	99.9	99.9
Redundancy	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4		CRYSTALS USED FOR X-RAY DIFFRACTION STUDIES WERE GROWN IN 24-WELL LINBRO PLATES (HAMPTON RESEARCH) BY VAPOUR DIFFUSION IN A HANGING DROP CONFIGURATION FROM 0.1 M BIS- TRIS PH 6.5 AND 5- 20 % PEG 3350 AT A PROTEIN CONCENTRATION OF 10 MG/ML, BY MIXING 2 UL OF THE PROTEIN SOLUTION WITH 2 UL MOTHER LIQUOR