4AOU

CtIDH bound to NADP. The complex structures of Isocitrate dehydrogenase from Clostridium thermocellum and Desulfotalea psychrophila, support a new active site locking mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	129.200, 129.200, 60.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 2.500
R-factor	0.19197
Rwork	0.189
R-free	0.24403
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.883
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.130	0.610
Number of reflections	20411
<I/σ(I)>	0	2.8
Completeness [%]	100.0	100
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		310	HANGING DROP METHOD. RESERVOIR SOLUTIONS OF 9-11% (W/V) POLYETHYLENE GLYCOL (PEG) PEG3350, AND 0.15 M AMMONIUM DIHYDROGEN CITRATE, 10% (V/V/) PROPYLENE GLYCOL AT 37 DEG. C. CTIDH-NADP AT 5 MG/ML, 10 MM NADP AND 10 MM DL-ISOCITRATE.