4HUG

Structure of 5-chlorouracil modified A:U base pairs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-11
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	63.829, 64.638, 116.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.228 - 1.640
R-factor	0.1945
Rwork	0.193
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d0p
RMSD bond length	0.008
RMSD bond angle	1.319
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	Outer shell
Low resolution limit [Å]	50.000	1.670
High resolution limit [Å]	1.640	1.640
Rmerge		0.674
Number of reflections	59379
Completeness [%]	99.7	99.3
Redundancy	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		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