4N44

Crystal structure of oxidized form of thiolase from Clostridium acetobutylicum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-17
Detector	ADSC QUANTUM 210
Wavelength(s)	1.23985
Spacegroup name	P 21 21 2
Unit cell lengths	203.227, 53.987, 72.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.440 - 1.770
R-factor	0.1702
Rwork	0.168
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dlv
RMSD bond length	0.020
RMSD bond angle	1.909
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.070	0.051	0.299
Number of reflections	77934
<I/σ(I)>	33.7	57.5	2.8
Completeness [%]	98.1	99	87.9
Redundancy	5.3	5.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	295	PEG3350, K-citrate, NaCl, pH 4.2, vapor diffusion, hanging drop, temperature 295K