6FWY

Thioester domain of the Enterococcus faecium TIE86 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	197.700, 33.732, 206.052
Unit cell angles	90.00, 105.88, 90.00

Refinement procedure

Resolution	198.190 - 2.140
R-factor	0.2345
Rwork	0.233
R-free	0.25850
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.341
Data reduction software	xia2
Data scaling software	xia2
Phasing software	SHELXD
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	198.200	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.074	0.474
Number of reflections	69192
<I/σ(I)>	9.9	2.2
Completeness [%]	93.7	98
Redundancy	3.2
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	sodium citrate, ammonium sulfate, PEG 4000