8GQN

X-ray structure of thiolase with CoA

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	2019-04-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	73.836, 94.180, 113.255
Unit cell angles	90.00, 107.47, 90.00

Refinement procedure

Resolution	34.380 - 2.700
R-factor	0.2133
Rwork	0.209
R-free	0.30090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n44
RMSD bond length	0.007
RMSD bond angle	1.628
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.152	0.104	0.294
Rmeas	0.178	0.120	0.364
Rpim	0.092	0.059	0.210
Total number of observations	124439
Number of reflections	39810	2083	1936
<I/σ(I)>	9.4
Completeness [%]	97.6	98.6	94.6
Redundancy	3.1	3.7	2.5
CC(1/2)		0.984	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350 200 mM Magnesium formate dihydrate