4AJS

3D structure of E. coli Isocitrate Dehydrogenase K100M mutant in complex with isocitrate, magnesium(II), Adenosine 2',5'-biphosphate and ribosylnicotinamide-5'-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 43 21 2
Unit cell lengths	103.585, 103.585, 149.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.325 - 1.802
R-factor	0.1702
Rwork	0.169
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ai2
RMSD bond length	0.007
RMSD bond angle	1.041
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]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.130	0.710
Number of reflections	75372
<I/σ(I)>	12.3	2.6
Completeness [%]	99.7	98.5
Redundancy	11.3	10.8

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.