5BY6

Crystal structure of Trichinella spiralis thymidylate synthase complexed with dUMP

Replaces:  4G9U

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	CCD
Collection date	2011-03-19
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 1
Unit cell lengths	51.695, 65.914, 96.511
Unit cell angles	85.31, 85.33, 67.12

Refinement procedure

Resolution	19.960 - 1.900
R-factor	0.1674
Rwork	0.165
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ez8
RMSD bond length	0.018
RMSD bond angle	1.815
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.930
High resolution limit [Å]	1.900	5.130	1.900
Rmerge	0.128	0.071	0.644
Total number of observations	446073
Number of reflections	89350
<I/σ(I)>	6.1
Completeness [%]	98.0	99.5	96.5
Redundancy	5	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Tris-HCl, PEG 4K, Magnesium Chloride