4AOV

DpIDH-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	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Spacegroup name	C 1 2 1
Unit cell lengths	61.640, 98.910, 71.890
Unit cell angles	90.00, 103.94, 90.00

Refinement procedure

Resolution	20.000 - 1.930
R-factor	0.17745
Rwork	0.175
R-free	0.22542
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.406
Refinement software	REFMAC (5.3.0021)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.090	0.410
Number of reflections	30844
<I/σ(I)>	10.7	2.7
Completeness [%]	98.1	98.1
Redundancy	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			HANGING DROP METHOD. RESERVOIR SOLUTIONS WITH 100 MM TRIS/HCL BUFFER AT PH 7.4, 1.7-1.9 M AMMONIUM SULFATE, 2% PEG 400 AND 60 MM MAGNESIUM SULFATE. PROTEIN SOLUTION: 20 MG/ML DPIDH, 10 MM NADP AND 10 MM DL-ISOCITRATE.