7CP1

Crystal structure of isocitrate lyase in complex with succinate and itaconate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-07-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9779
Spacegroup name	P 65 2 2
Unit cell lengths	131.320, 131.320, 284.882
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.033 - 2.580
R-factor	0.1556
Rwork	0.154
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f8m
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.577	6.360	2.580
Rmerge	0.151	0.066	0.670
Rmeas	0.158	0.068	0.702
Rpim	0.043	0.013	0.193
Number of reflections	44429	3223	2800
<I/σ(I)>	5.9
Completeness [%]	95.1	93.4	92.4
Redundancy	10.4	25.9	9.4
CC(1/2)		0.999	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.6 M sodium phosphate, 1.2 M potassium phosphate, 0.1 M imidazole (pH 8.5), 250 mM sodium chloride