1U8U

E. coli Thioesterase I/Protease I/Lysophospholiase L1 in complexed with octanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	133
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9236
Spacegroup name	P 43 21 2
Unit cell lengths	50.425, 50.425, 172.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 2.080
Rwork	0.228
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ivn
RMSD bond length	0.009
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.780	2.170
High resolution limit [Å]	2.080	2.080
Rmerge	0.040	0.250
Number of reflections	13812
<I/σ(I)>	15.3	5.92
Completeness [%]	96.4	98.2
Redundancy	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	2-[N-morpholino]ethanesulfonic acid, PEGMME5K, Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, temperature 298K