8GQH

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	2019-05-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	108.337, 128.356, 151.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.070 - 2.200
R-factor	0.1655
Rwork	0.164
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ulq
RMSD bond length	0.011
RMSD bond angle	1.652
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	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.101	0.069	0.281
Rmeas	0.108	0.074	0.302
Rpim	0.038	0.027	0.109
Total number of observations	820894
Number of reflections	106966	5682	5221
<I/σ(I)>	10.6
Completeness [%]	99.3	99.1	97.7
Redundancy	7.7	7.4	7.3
CC(1/2)		0.994	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% (w/v) PEG 20K 100 mM MES, pH 6.5