4HO3

Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with thymidine triphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-03-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 42 21 2
Unit cell lengths	91.947, 91.947, 69.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.1876
Rwork	0.186
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h5r
RMSD bond length	0.020
RMSD bond angle	1.478
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.046	0.029	0.340
Number of reflections	28134
<I/σ(I)>	19.3
Completeness [%]	99.1	96.2	99.3
Redundancy	11.8	10.9	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M sodium cacodylate, 2.0M lithium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K