4XL3

Crystal structure of reduced 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	2014-12-23
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	204.416, 54.290, 73.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1548
Rwork	0.153
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n44
RMSD bond length	0.022
RMSD bond angle	2.031
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	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.058	0.180
Number of reflections	90712
<I/σ(I)>	43.2	11.3
Completeness [%]	97.8	91
Redundancy	4.2	4

Crystallization Conditions

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