4S2A

Crystal structure of Caulobacter crescentus ThiC with Fe4S4 cluster at remote site (holo 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	2012-12-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	116.657, 68.922, 97.620
Unit cell angles	90.00, 120.30, 90.00

Refinement procedure

Resolution	45.550 - 2.930
R-factor	0.197
Rwork	0.194
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3epn
RMSD bond length	0.002
RMSD bond angle	0.959
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.030
High resolution limit [Å]	2.930	6.310	2.930
Rmerge	0.153	0.072	0.517
Number of reflections	13613
<I/σ(I)>	5.7
Completeness [%]	94.2	89.8	97.3
Redundancy	2.4	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.2	298	140 mM HEPES, pH 9.2, and 7.5% (w/v) PEG8000, vapor diffusion, hanging drop, temperature 298K