7E3N

Crystal structure of Isocitrate dehydrogenase D252N mutant from Trypanosoma brucei in complexed with NADP+, alpha-ketoglutarate, and ca2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	C 1 2 1
Unit cell lengths	105.267, 89.767, 62.031
Unit cell angles	90.00, 121.04, 90.00

Refinement procedure

Resolution	18.940 - 1.900
R-factor	0.20687
Rwork	0.205
R-free	0.23721
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6aja
RMSD bond length	0.008
RMSD bond angle	1.456
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.940	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.063	0.496
Rmeas	0.070	0.551
Number of reflections	39065	6256
<I/σ(I)>	14.79	3.61
Completeness [%]	99.1	98.7
Redundancy	5.3	5.3
CC(1/2)	0.998	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	14% PEG6000,100MM HEPES BUFFER