4Z4Q

Quinazolinedione(PD 0305970)-DNA cleavage complex of topoisomerase IV from S. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96860
Spacegroup name	P 31 2 1
Unit cell lengths	158.020, 158.020, 211.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.588 - 3.040
R-factor	0.1639
Rwork	0.162
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k9f
RMSD bond length	0.011
RMSD bond angle	1.410
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.590	2.950
High resolution limit [Å]	2.880	2.880
Rmerge	0.087	0.680
Number of reflections	69416
<I/σ(I)>	6.598	1.11
Completeness [%]	99.9	99.89
Redundancy	6.45	5.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	297	50 mM Na cacodylate, 100-150 mM NaCl, 4-7% isopropanol