6QXS

Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with FdUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	72.040, 94.840, 97.000
Unit cell angles	90.00, 94.01, 90.00

Refinement procedure

Resolution	96.760 - 2.880
R-factor	0.20251
Rwork	0.200
R-free	0.25169
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uwl
RMSD bond length	0.007
RMSD bond angle	1.613
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.760	3.040
High resolution limit [Å]	2.880	2.880
Rmerge	0.154	0.362
Rmeas	0.198	0.466
Rpim	0.123	0.289
Number of reflections	28081	4058
<I/σ(I)>	4.2	2
Completeness [%]	95.1	94.7
Redundancy	2.2	2.2
CC(1/2)	0.956	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2.2-2.5 M ammonium sulfate and 0.1 M HEPES, pH 7.5