6K7S

Crystal structure of thymidylate synthase from shrimp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	119.653, 83.674, 55.157
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	42.487 - 1.560
R-factor	0.1621
Rwork	0.160
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k7r
RMSD bond length	0.009
RMSD bond angle	1.235
Data reduction software	XDS (Jan 26, 2018 (BUILT 20180409))
Data scaling software	Aimless ((version 0.5.29), CCP4 7.0.024)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.437	1.587
High resolution limit [Å]	1.560	1.560
Rmeas	0.060	0.403
Rpim	0.022	0.155
Number of reflections	72920	3126
<I/σ(I)>	18.5	3.8
Completeness [%]	94.4	80.6
Redundancy	7.1	6.5
CC(1/2)	0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The drop contained 1 ul protein solution (10 mg/ml protein + 5 mM dUMP + 5 mM raltitrexed incubated for 4 h at 4 degrees) and 1 ul reservoir solution (20% (w/v) PEG 3350, 200 mM ammonium citrate, pH 7.0)