4HUF

Structure of 5-chlorouracil modified A:U base pair

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
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	64.193, 64.748, 116.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.896 - 1.690
R-factor	0.2277
Rwork	0.192
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d0p
RMSD bond length	0.008
RMSD bond angle	1.329
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	1.780	1.720
High resolution limit [Å]	1.690	1.750	1.690
Rmerge		0.481	0.675
Number of reflections	54315
Completeness [%]	98.3	96.8	97.3
Redundancy	7.4	7.2	7.1

Crystallization Conditions

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