5V10

Crystal structure of the putative tol-pal system-associated acyl-CoA thioesterase from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	97.994, 62.279, 52.792
Unit cell angles	90.00, 112.52, 90.00

Refinement procedure

Resolution	51.310 - 1.900
R-factor	0.22315
Rwork	0.220
R-free	0.28308
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s5u
RMSD bond length	0.015
RMSD bond angle	1.649
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.310	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.101	0.468
Rpim	0.049	0.305
Number of reflections	21234	659
<I/σ(I)>	13.9	2.1
Completeness [%]	91.5	57.5
Redundancy	4	2.4
CC(1/2)		0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M Succinic Acid pH 7.0, 15 % PEG3350