4KR6

Crystal structure of a 4-thiouridine synthetase - RNA complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-22
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	100.652, 110.325, 119.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.850
R-factor	0.188
Rwork	0.186
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c5s
RMSD bond length	0.012
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.085	0.626
Number of reflections	30547
<I/σ(I)>	16.42	2.06
Completeness [%]	96.4	81.4
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		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