4U8B

Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1358

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	2013-10-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	23.765, 39.388, 65.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.870 - 1.310
R-factor	0.2417
Rwork	0.241
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	436d
RMSD bond length	0.019
RMSD bond angle	2.755
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP (CCP4 6.2.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.330
High resolution limit [Å]	1.310	3.560	1.310
Rmerge	0.076	0.064	0.659
Total number of observations	203452
Number of reflections	15205
<I/σ(I)>	10.8
Completeness [%]	98.7	83.7	100
Redundancy	13.4	7.3	14.3

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