4AJR

3D structure of E. coli Isocitrate Dehydrogenase K100M mutant in complex with alpha-ketoglutarate, magnesium(II) and NADPH - The product complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 21 2
Unit cell lengths	105.788, 105.788, 145.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.894 - 2.687
R-factor	0.1628
Rwork	0.160
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ai2
RMSD bond length	0.008
RMSD bond angle	1.139
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.850
High resolution limit [Å]	2.690	2.690
Rmerge	0.120	0.840
Number of reflections	23556
<I/σ(I)>	15.2	2.8
Completeness [%]	99.5	97.5
Redundancy	8.6	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				1.85 M NH4SO4, 50 MM CITRIC ACID/NA2HPO4 BUFFER PH 5.2, 0.1 M NACL AND 0.2 M DTT