4HOC

Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with UDP-N-acetylglucosamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	156.308, 70.309, 89.374
Unit cell angles	90.00, 124.85, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.207
Rwork	0.205
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h5r
RMSD bond length	0.020
RMSD bond angle	1.468
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	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.042	0.018	0.316
Number of reflections	40794
<I/σ(I)>	18.6
Completeness [%]	99.5	98.8	100
Redundancy	4.4	4.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M Tris, 1.9M lithium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K