8GQM

Crystal structure of Thiolase complexed with acetyl coenzyme A

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	2022-05-04
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	81.986, 90.970, 98.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.960 - 1.450
R-factor	0.1537
Rwork	0.152
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ulq
RMSD bond length	0.014
RMSD bond angle	1.889
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	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.072	0.041	0.476
Rmeas	0.078	0.044	0.514
Rpim	0.029	0.017	0.190
Total number of observations	475648
Number of reflections	65560	3474	3258
<I/σ(I)>	8.5
Completeness [%]	99.9	99.6	100
Redundancy	7.3	6.7	7.2
CC(1/2)		0.998	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% (v/v) 1,4-butanediol 100 mM Sodium acetate, pH 5.5 15mM Acetyl-CoA