8GQG

Crystal structure of Thioloase 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	2019-04-20
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	118.223, 204.782, 262.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.650 - 1.800
R-factor	0.1734
Rwork	0.172
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iik
RMSD bond length	0.011
RMSD bond angle	1.684
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.068	0.048	0.317
Rmeas	0.072	0.051	0.369
Rpim	0.024	0.016	0.182
Total number of observations	1764971
Number of reflections	277429	14616	13074
<I/σ(I)>	13.6
Completeness [%]	95.1	96.4	90.2
Redundancy	6.4	10.2	3.2
CC(1/2)		0.998	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40% (v/v) PEG 600 100 mM Sodium phosphate dibasic/citric acid, pH 4.2