4U8C

Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1409

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	2013-10-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	24.793, 39.948, 65.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.070 - 1.240
R-factor	0.2789
Rwork	0.276
R-free	0.33290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	436d
RMSD bond length	0.015
RMSD bond angle	2.328
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	1.260
High resolution limit [Å]	1.240	3.370	1.240
Rmerge	0.068	0.056	0.551
Total number of observations	251444
Number of reflections	18244
<I/σ(I)>	11.9
Completeness [%]	95.0	63.4	83.2
Redundancy	13.8	10.1	12.1

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