6C0E

Crystal Structure of Isocitrate Dehydrogenase from Legionella pneumophila with bound NADPH with an alpha-ketoglutarate adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	92.960, 62.290, 144.820
Unit cell angles	90.00, 98.83, 90.00

Refinement procedure

Resolution	35.959 - 1.700
R-factor	0.1712
Rwork	0.170
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pb1
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2947)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.959	35.959	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.045	0.022	0.450
Rmeas	0.052	0.025	0.515
Number of reflections	88456	1046	6474
<I/σ(I)>	17.8	42.5	2.71
Completeness [%]	98.1	96.4	97.3
Redundancy	4.096	3.838	4.122
CC(1/2)	0.999	0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	LepnA.00092.a.B1.PW38312 at 23.72 mg/ml, protein was incubated with 3 mM NADP and ??-ketoglutarate, then mixed 1:1 with Morpheus(h1): 10% (w/v) PEG-20,000, 20% (v/v) PEG MME 550, 0.1 M MES/imidazole, pH = 6.5, 0.02 M each sodium L-glutamate, DL-alanine, glycine, DL-lysine, DL-serine. Tray: 294280h1. Puck: tcq3-8.