4WYR

Crystal structure of thiolase mutation (V77Q,N153Y,A286K) 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	2011-10-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.23985
Spacegroup name	C 1 2 1
Unit cell lengths	116.434, 131.201, 54.120
Unit cell angles	90.00, 110.30, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.1538
Rwork	0.151
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n45
RMSD bond length	0.016
RMSD bond angle	1.703
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	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.166	0.307
Number of reflections	34051
<I/σ(I)>	34.3	10.4
Completeness [%]	99.5	99.5
Redundancy	3.9	3.7

Crystallization Conditions

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