4HUE

Structure of 5-chlorouracil modified G:U base pair

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	64.360, 64.808, 116.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.275 - 1.561
R-factor	0.1936
Rwork	0.192
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d0p
RMSD bond length	0.008
RMSD bond angle	1.229
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.650	1.590
High resolution limit [Å]	1.560	1.620	1.560
Rmerge		0.545	0.800
Number of reflections	68193
Completeness [%]	97.3	96.9	96.6
Redundancy	6.2	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2 M magnesium acetate, 0.1 M sodium cacodylate and 20% (w/v) PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K