3RAD

Quinolone(Clinafloxacin)-DNA cleavage complex of type IV topoisomerase from S. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	157.128, 157.128, 211.091
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.674 - 3.350
R-factor	0.1825
Rwork	0.177
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.282
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.210
High resolution limit [Å]	3.100	6.670	3.100
Rmerge	0.102	0.033	0.840
Number of reflections	55095
<I/σ(I)>	13.144	30.77	1.43
Completeness [%]	99.3	96.2	98.8
Redundancy	4.5	4.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.5	304	50mM sodium cacodylate, 7% isopropanol, pH 6.5, LIQUID DIFFUSION, temperature 304K