4KR9

Crystal structure of a 4-thiouridine synthetase - RNA complex at 3.5 Angstrom resolution

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	2006-06-25
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	103.284, 113.551, 132.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.750 - 3.500
R-factor	0.232
Rwork	0.230
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.979
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.165	3.690
High resolution limit [Å]	3.474	3.500
Number of reflections	20061
<I/σ(I)>	9.9	1.2
Completeness [%]	99.3	99.9
Redundancy	4.3	4.1

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 mMDTT), VAPOR DIFFUSION, SITTING DROP, temperature 292K