8GS5

Crystal structure of a constitutively active mutant of human IDH3 holoenzyme in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	159.259, 490.331, 330.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.542 - 4.486
R-factor	0.2685
Rwork	0.268
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ce3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.660
High resolution limit [Å]	4.486	9.670	4.500
Rmerge	0.203	0.067	0.809
Rmeas	0.233	0.076	0.933
Rpim	0.111	0.035	0.454
Number of reflections	69186	6738	7068
<I/σ(I)>	2.8
Completeness [%]	89.3	83.3	92.1
Redundancy	4	3.9	4
CC(1/2)		0.988	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M NaCl, 0.1 M MES (pH 6.5), and 10% (w/v) PEG 4000