4XL2

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	50.000 - 1.770
R-factor	0.15662
Rwork	0.155
R-free	0.19102
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dlv
RMSD bond length	0.018
RMSD bond angle	1.811
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.070	0.299
Number of reflections	79061
<I/σ(I)>	33.7	2.8
Completeness [%]	98.1	87.9
Redundancy	5.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	295	PEG 3350, K-citrate, NaCl