4KR7

Crystal structure of a 4-thiouridine synthetase - RNA complex with bound ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-22
Detector	MAR CCD 165 mm
Wavelength(s)	0.814000
Spacegroup name	P 21 21 21
Unit cell lengths	103.170, 113.220, 133.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.392 - 3.421
R-factor	0.2326
Rwork	0.230
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.968
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000		3.520
High resolution limit [Å]	3.420	50.000	3.420
Rmerge	0.098		0.670
Number of reflections	21271		1494
<I/σ(I)>	14.8		2.5
Completeness [%]	97.9		84.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	292	1 micro-liter of ThiI-RNA complex solution at 10 mg/ml in a buffer consisting of 150 mM ammonium sulfate, 20mM Tris/HCl pH 7.5 was mixed with 3 micro-liter of freshly prepared reservoir solution (2.0 M sodium formate, 100 mM sodium citrate, 2 mM DTT), VAPOR DIFFUSION, SITTING DROP, temperature 292K