6BA9

YbtT - Type II thioesterase from Yersiniabactin NRPS/PKS biosynthetic pathway- S89A mutant

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	82.450, 82.450, 82.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.524 - 1.400
R-factor	0.1667
Rwork	0.166
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qmw
RMSD bond length	0.008
RMSD bond angle	0.974
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.300	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	1.865
Rmeas	0.067	2.077
Rpim	0.019	1.109
Number of reflections	55628	2396
<I/σ(I)>	22.5	0.7
Completeness [%]	98.9	88
Redundancy	11.9	5
CC(1/2)	1.000	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	200 mM di-ammonium hydrogen citrate, 21% PEG3350