6N0U

Crystal structure of a glucose-1-phosphate thymidylyltransferase from Burkholderia phymatum bound to 2'-deoxy-thymidine-B-L-rhamnose

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	2018-04-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	152.320, 80.180, 131.040
Unit cell angles	90.00, 123.38, 90.00

Refinement procedure

Resolution	42.327 - 2.100
R-factor	0.1851
Rwork	0.182
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ify
RMSD bond length	0.009
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.327	42.327	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.056	0.023	0.517
Rmeas	0.063	0.026	0.578
Total number of observations	376578
Number of reflections	76630	888	5673
<I/σ(I)>	16.15	44.4	2.91
Completeness [%]	99.2	95.3	99.6
Redundancy	4.914	4.602	5.035
CC(1/2)	0.999	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	BuphA.00118.a.B1.PW38413 at 20.75 mg/mL against Morpheus screen condition D9: 10% PEG 20,000, 20% PEG 550 MME, 0.02 M each alcohol (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol), 0.1 M bicine/Trizma pH 8.5, crystal tracking ID 299441d9, unique puck ID bcs8-10