8GQI

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	I 41
Unit cell lengths	177.372, 177.372, 70.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.390 - 2.210
R-factor	0.1762
Rwork	0.174
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ulq
RMSD bond length	0.010
RMSD bond angle	1.714
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	0.112	0.102	0.301
Rmeas	0.129	0.119	0.352
Rpim	0.064	0.059	0.180
Total number of observations	212439
Number of reflections	54894	2697	2724
<I/σ(I)>	10.7
Completeness [%]	99.4	93.9	99.7
Redundancy	3.9	3.8	3.6
CC(1/2)		0.961	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40% (v/v) 1,2-Propanediol 100 mM Sodium citrate/citric acid, pH 5.5 5% (w/v) PEG 1K