6AMZ

Crystal structure of a domain swapped 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	92.250, 92.250, 218.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.331 - 2.050
R-factor	0.1575
Rwork	0.155
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gos
RMSD bond length	0.007
RMSD bond angle	0.775
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.331	38.331	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.044	0.020	0.518
Rmeas	0.047	0.022	0.551
Number of reflections	22813	289	1648
<I/σ(I)>	29.09	74.11	3.91
Completeness [%]	99.9	96.7	100
Redundancy	8.612	7.121	8.74
CC(1/2)	1.000	1.000	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.3	289	AcbaC.00002.a.B1.PS02398 at 23.06 mg/mL against JCSG A4 optimization screen containing 20 mM CaCl2, 38% MPD, 0.1 M sodium acetate pH 4.3, crystal tracking ID 291434c11, unique puck ID stc4-1