5X5Q

Human thymidylate synthase complexed with dUMP and raltitrexed

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0130
Spacegroup name	P 43 21 2
Unit cell lengths	107.835, 107.835, 314.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.177 - 2.790
R-factor	0.2226
Rwork	0.221
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i00
RMSD bond length	0.012
RMSD bond angle	1.576
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.126	0.052	0.596
Rmeas	0.136	0.056	0.639
Rpim	0.051	0.020	0.222
Total number of observations	303589
Number of reflections	43961
<I/σ(I)>	5.8
Completeness [%]	93.0	98.5	93.8
Redundancy	6.9	8.6	7.6
CC(1/2)		0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100mM sodium calcodylate, pH 6.5, 25% PEG 4000