8DWM

Host-guest complex of bleomycin A2 fully bound to CTTAGTTATAACTAAG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97948
Spacegroup name	P 21 21 2
Unit cell lengths	52.808, 144.292, 49.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.990
R-factor	0.2282
Rwork	0.225
R-free	0.29670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ztw
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	2.990	6.460	3.000
Rmerge	0.086	0.042	0.287
Number of reflections	7774	901	542
<I/σ(I)>	12.5
Completeness [%]	94.7	98.4	67.7
Redundancy	3.8	4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Crystals of the host-guest complex were grown in 5 mM magnesium acetate, 0.05 M ADA pH 6.5, 9% PEG4000. To obtain complexes with BLM, crystals were soaked in well solutions containing 0.1 mM BLM followed by stabilization in 9% PEG4000, 5 mM magnesium acetate, 100 mM HEPES, pH 8.0, 20% ethylene glycol, 0.25 mM BLM until unit cell changes correlating with binding of BLM were detected.