6BA8

YbtT - Type II thioesterase from Yersiniabactin NRPS/PKS biosynthetic pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-06-02
Detector	RDI CMOS_8M
Wavelength(s)	1.0000
Spacegroup name	P 4 21 2
Unit cell lengths	82.301, 82.301, 81.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.066 - 1.900
R-factor	0.1941
Rwork	0.192
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qmw
RMSD bond length	0.007
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.200	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.154	3.896
Rmeas	0.162	4.106
Rpim	0.047	1.279
Number of reflections	22829	1433
<I/σ(I)>	11.2	0.6
Completeness [%]	100.0	100
Redundancy	11.8	9.9
CC(1/2)	0.997	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	200 mM tri-sodium citrate, 1% PEG3350, 0.5% n-dodecyl-b-D-maltoside