4E1L

Crystal structure of Acetoacetyl-CoA thiolase (thlA2) from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	110
Detector technology	CCD
Collection date	2011-07-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.12714
Spacegroup name	P 1 21 1
Unit cell lengths	103.320, 78.920, 127.030
Unit cell angles	90.00, 112.73, 90.00

Refinement procedure

Resolution	39.050 - 2.000
R-factor	0.1765
Rwork	0.175
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m3z
RMSD bond length	0.008
RMSD bond angle	1.094
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.200	39.170	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.076	0.042	0.622
Number of reflections	125788
<I/σ(I)>	16.29	25.25	2.16
Completeness [%]	99.1	99.7	95
Redundancy	4.9	5.2	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG3350, 200mM Sodium Iodide, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K