5X4X

Mutant human thymidylate synthase A191K crystallized in a sulfate-containing condition

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	2014-06-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 31 2 1
Unit cell lengths	95.460, 95.460, 81.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.670 - 2.310
R-factor	0.1753
Rwork	0.173
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hw3
RMSD bond length	0.018
RMSD bond angle	1.850
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.671	29.161	2.440
High resolution limit [Å]	2.314	7.320	2.310
Rmerge		0.034	0.290
Rmeas	0.073	0.036	0.305
Rpim	0.022	0.012	0.095
Total number of observations	201463	5974	28083
Number of reflections	19057
<I/σ(I)>	22.1	40.9	7.4
Completeness [%]	100.0	98.6	100
Redundancy	10.6	9.1	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100mM Tris, pH 8.5, 0.2M lithium sulfate, 1.26M ammonium sulfate