4DQ1

Thymidylate synthase from Staphylococcus aureus.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	P 43
Unit cell lengths	111.309, 111.309, 59.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.400 - 2.710
R-factor	0.1948
Rwork	0.192
R-free	0.25229
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ik0
RMSD bond length	0.013
RMSD bond angle	1.633
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.400	50.000	2.760
High resolution limit [Å]	2.710	7.350	2.710
Rmerge	0.092	0.050	0.919
Number of reflections	19976
<I/σ(I)>	11.3		2.83
Completeness [%]	99.9	97.9	100
Redundancy	6.9	6.4	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.6 M sodium chloride, 0.1 M MES:NaOH buffer, 20% PEG-4000, 10 mM dUMP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K