4U8A

Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1503

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	25.175, 40.144, 65.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.120 - 1.480
R-factor	0.2689
Rwork	0.266
R-free	0.32210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	436d
RMSD bond length	0.015
RMSD bond angle	2.838
Data reduction software	HKL-3000
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.480	4.020	1.480
Rmerge	0.050	0.043	0.389
Total number of observations	158484
Number of reflections	11466
<I/σ(I)>	14.3		44.5397
Completeness [%]	98.3	87.4	97.1
Redundancy	13.8	10.6	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.9	298	40 mM sodium cacodylate, pH 6.9, 50 mM Mg(OAc)2, 6 mM spermine-4HCl, 40% MPD