5M4Z

Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 1
Unit cell lengths	51.290, 52.780, 63.920
Unit cell angles	72.47, 68.03, 61.15

Refinement procedure

Resolution	28.092 - 1.179
R-factor	0.1379
Rwork	0.138
R-free	0.15110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g9u
RMSD bond length	0.008
RMSD bond angle	1.086
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.092	1.210
High resolution limit [Å]	1.179	1.179
Rmerge	0.034
Number of reflections	172936
<I/σ(I)>	16.43
Completeness [%]	97.4	89
Redundancy	3.61
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	0.1M NaF pH 7.1, 19% PEG 3350, 0.02% NaN3