5IDT

Crystal Structure of a Glucose-1-phosphate Thymidylyltransferase from Burkholderia vietnamiensis with bound Thymidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	112.110, 114.860, 95.780
Unit cell angles	90.00, 90.58, 90.00

Refinement procedure

Resolution	48.163 - 2.350
R-factor	0.1784
Rwork	0.176
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fxo
RMSD bond length	0.008
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_2271: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.047	0.021	0.588
Number of reflections	50137
<I/σ(I)>	20.59	55.97	3.08
Completeness [%]	99.2	92.8	99
Redundancy	3.84
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	BuviA.00118.c.B1.PS02537 at 20.28 mg/ml was incubated with 3 mM thymidine, then mixed 1:1 with JCSG+(g4): 0.2 M trimethylamine n-oxide, 20% (w/v) PEG-2000 MME, 0.1M Tris base/HCl, pH = 8.5, cryoprotected with 20% ethylene glycol