8GQK

Crystal 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	2019-06-19
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	146.565, 146.565, 122.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.490 - 2.150
R-factor	0.1673
Rwork	0.166
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wyr
RMSD bond length	0.013
RMSD bond angle	1.808
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	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.118	0.102	0.294
Rmeas	0.126	0.110	0.326
Rpim	0.045	0.039	0.136
Total number of observations	482149
Number of reflections	80669	4331	3953
<I/σ(I)>	12.3
Completeness [%]	97.2	98.8	95.9
Redundancy	6	7.3	4.3
CC(1/2)		0.989	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	35% (v/v) 2-Ethoxyethanol 100 mM Sodium citrate/citric acid, pH 5.5