6KEU

Wildtype E53, a microbial HSL esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 2 21
Unit cell lengths	70.605, 129.888, 221.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 1.990
R-factor	0.1562
Rwork	0.156
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ypv
RMSD bond length	0.007
RMSD bond angle	0.825
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MR-Rosetta
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	2.060
High resolution limit [Å]	1.990	1.990
Rmerge	0.071	0.322
Number of reflections	139433	13627
<I/σ(I)>	27.42
Completeness [%]	99.8
Redundancy	1.92

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG MME550, Bis-Tris, Calcium chloride