5X4Y

Mutant human thymidylate synthase M190K 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	2014-09-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 31 2 1
Unit cell lengths	95.951, 95.951, 80.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.100 - 2.200
R-factor	0.1893
Rwork	0.187
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hw3
RMSD bond length	0.019
RMSD bond angle	1.820
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]	83.096	26.963	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.026	0.355
Rmeas	0.065	0.027	0.371
Rpim	0.019	0.008	0.107
Total number of observations	263957	7646	38252
Number of reflections	22239
<I/σ(I)>	26.7	54	7.7
Completeness [%]	99.9	98.2	100
Redundancy	11.9	10	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100mM MES, pH 6.5, 1.6M ammonium sulfate, 10% 1,4-dioxane