4S26

Crystal structure of Arabidopsis thaliana ThiC with bound imidazole ribonucleotide, S-adenosylhomocysteine, Fe4S4 cluster and Zn (monoclinic crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	175.911, 95.596, 71.414
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	48.256 - 1.850
R-factor	0.1688
Rwork	0.167
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7q
RMSD bond length	0.008
RMSD bond angle	1.074
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.072	0.039	0.462
Number of reflections	94814
<I/σ(I)>	6.8
Completeness [%]	96.9	91.4	97.1
Redundancy	2.8	3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	298	100 mM imidazole, pH 6.6, 200 mM NaCl, and 20% (w/v) polyethylene glycol (PEG) 8000, VAPOR DIFFUSION, HANGING DROP, temperature 298K