4AJA

3D structure of E. coli Isocitrate Dehydrogenase in complex with Isocitrate, calcium(II) and thioNADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	104.010, 104.010, 149.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.515 - 1.799
R-factor	0.1843
Rwork	0.183
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ai2
RMSD bond length	0.007
RMSD bond angle	1.086
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.630
Number of reflections	76263
<I/σ(I)>	17.7	2.7
Completeness [%]	99.4	96.7
Redundancy	7.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				1.85 M NH4SO4, 50 MM CITRIC ACID/NA2HPO4 BUFFER PH 5.8, 0.1 M NACL AND 0.2 M DTT