3RAF

Quinazolinedione-DNA cleavage complex of type IV topoisomerase from S. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9762
Spacegroup name	P 31 2 1
Unit cell lengths	158.550, 158.550, 210.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.977 - 3.240
R-factor	0.1681
Rwork	0.167
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.283
Data reduction software	xia2 ((mosflm))
Data scaling software	xia2 ((scala))
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	114.977	114.970	2.780
High resolution limit [Å]	2.710	12.120	2.710
Rmerge	0.239	0.057	1.936
Number of reflections	83426
<I/σ(I)>	8.6	8.6	0.4
Completeness [%]	99.9	97.2	100
Redundancy	6	5.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	304	50 mM sodium cacodylate, 5-6% isopropanol, optimised mixture of salts, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 304K