5KVU

Crystal structure of isocitrate dehydrogenase-2 in complex with NADP(+) from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0723
Spacegroup name	P 1
Unit cell lengths	74.827, 110.861, 114.914
Unit cell angles	86.01, 78.62, 76.79

Refinement procedure

Resolution	48.503 - 2.660
R-factor	0.1809
Rwork	0.178
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j1w
RMSD bond length	0.005
RMSD bond angle	0.923
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.660	7.240	2.670
Rmerge	0.115	0.042	0.596
Rmeas	0.133	0.049	0.690
Rpim	0.067	0.025	0.347
Total number of observations	390141
Number of reflections	99474
<I/σ(I)>	10.5
Completeness [%]	98.7	99.5	98
Redundancy	3.9	3.8	3.9
CC(1/2)		0.998	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	8-10% Tacsimate and 18-20% (w/v) PEG 3,350