8GQL

X-ray structure of Thiolase from Pseudomonas aeruginosa PAO1

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	2021-12-01
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	74.098, 93.751, 111.526
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	34.470 - 2.300
R-factor	0.1944
Rwork	0.191
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n44
RMSD bond length	0.010
RMSD bond angle	1.747
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	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.179	0.094	0.432
Rmeas	0.215	0.113	0.521
Rpim	0.119	0.061	0.288
Total number of observations	190736
Number of reflections	63474	3219	3166
<I/σ(I)>	9.5
Completeness [%]	98.4	96.8	98.5
Redundancy	3	3.1	3
CC(1/2)		0.973	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% (w/v) PEG 3350 200 mM Magnesium acetate tetrahydrate