4HTU

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	64.075, 64.756, 116.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.877 - 1.489
R-factor	0.2181
Rwork	0.189
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d0p
RMSD bond length	0.008
RMSD bond angle	1.304
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]	58.235	1.570	1.520
High resolution limit [Å]	1.489	1.540	1.490
Rmerge		0.600	0.831
Number of reflections	77452
Completeness [%]	96.9	95.6	95.1
Redundancy		6.7	6.4

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 (pH 6.5) and 20% (w/v) PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 277K