3RAE

Quinolone(Levofloxacin)-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	157.831, 157.831, 211.147
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.832 - 2.900
R-factor	0.1899
Rwork	0.186
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k9f
RMSD bond length	0.008
RMSD bond angle	1.221
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.085	0.036	0.840
Number of reflections	93164
<I/σ(I)>	13.789	22.91	1.2
Completeness [%]	99.1	96.7	95.3
Redundancy	4.5	4.4	3.5

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