4S28

Crystal structure of Arabidopsis thaliana ThiC with bound aminoimidazole ribonucleotide, S-adenosylhomocysteine, Fe4S4 cluster and Fe

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	2014-04-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	107.071, 107.071, 87.677
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.986 - 1.250
R-factor	0.1168
Rwork	0.116
R-free	0.13670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4n7q
RMSD bond length	0.007
RMSD bond angle	1.226
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	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.049	0.030	0.333
Number of reflections	158556
<I/σ(I)>	7.1
Completeness [%]	99.0	99.3	96.5
Redundancy	5.3	5.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100 mM Na acetate, pH5.3-5.6, 1-9%(v/v) 1,4 butanediol, pH 5.5, vapor diffusion, hanging drop, temperature 298K