5X5A

Human thymidylate synthase bound with phosphate ion

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	2013-10-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.7749
Spacegroup name	P 43 21 2
Unit cell lengths	109.533, 109.533, 317.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.348 - 2.390
R-factor	0.2183
Rwork	0.217
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i00
RMSD bond length	0.015
RMSD bond angle	1.757
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	2.490
High resolution limit [Å]	2.400	5.160	2.400
Rmerge	0.105	0.049	0.498
Rmeas	0.110	0.051	0.522
Rpim	0.032	0.014	0.149
Total number of observations	672785
Number of reflections	66303
<I/σ(I)>	6.9
Completeness [%]	86.1	98.2	81.6
Redundancy	10.1	13.4	10.3
CC(1/2)		0.999	0.960

Crystallization Conditions

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