6AUJ

Crystal structure of thymidylate synthase from Elizabethkingia anophelis NUHP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	144.110, 78.550, 73.370
Unit cell angles	90.00, 90.49, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1576
Rwork	0.157
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ix6
RMSD bond length	0.006
RMSD bond angle	0.857
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.056	0.045	0.576
Rmeas	0.064	0.053	0.669
Number of reflections	89735	1035	6648
<I/σ(I)>	13.36	24.28	2.01
Completeness [%]	99.7	96.7	100
Redundancy	4.301	3.787	3.848
CC(1/2)	0.997	0.993	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	23.2 mg/mL ElanA.00249.a.B1.PW38270 against MORPHEUS F9 (plate id 292618f9): 10% w/v PEG20000, 20% v/v PEG550 MME, 100 mM bicine/Trizma base, pH 8.5, 20 mM D-glucose, 20 mM D-mannose, 20 mM D-galactose, 20 mM L-fucose, 20 mM D-xylose, 20 mM N-acetryl-D-glucosamine, cryoprotection: direct, puck id zfj8-8