5X66

Human thymidylate synthase in complex with dUMP and methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	109.198, 109.198, 317.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.178 - 1.990
R-factor	0.2027
Rwork	0.201
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i00
RMSD bond length	0.016
RMSD bond angle	1.872
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	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.093	0.062	0.445
Total number of observations	642721
Number of reflections	119969
<I/σ(I)>	8
Completeness [%]	91.6	92.7	86.8
Redundancy	5.4	8.6	5.9

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