5X4W

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

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	2014-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 31 2 1
Unit cell lengths	95.590, 95.590, 79.671
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.780 - 2.100
R-factor	0.1585
Rwork	0.157
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hw3
RMSD bond length	0.021
RMSD bond angle	2.041
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]	82.783	30.600	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.073	0.357
Rmeas	0.108	0.077	0.375
Rpim	0.034	0.025	0.115
Total number of observations	254681	8260	38171
Number of reflections	24955
<I/σ(I)>	15	26.5	6.4
Completeness [%]	99.9	98.8	100
Redundancy	10.2	9.7	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100mM HEPES, pH 7.0, 10% PEG 6000