6Y08

Mouse thymidylate synthase cocrystallized with dUMP and soaked in sulfamethoxazole

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	2015-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	C 1 2 1
Unit cell lengths	160.545, 88.057, 68.262
Unit cell angles	90.00, 96.15, 90.00

Refinement procedure

Resolution	49.169 - 2.297
R-factor	0.2122
Rwork	0.210
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ihi
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.170	2.440
High resolution limit [Å]	2.297	2.297
Rmeas	0.087	0.662
Number of reflections	41996	6704
<I/σ(I)>	12.73	1.95
Completeness [%]	99.4	98.6
Redundancy	3.38
CC(1/2)	0.998	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	277	0.15M Na/K Tartrate, 22% (w/v) PEG 3350