5CDQ

2.95A structure of Moxifloxacin with S.aureus DNA gyrase and DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	87.930, 170.550, 125.670
Unit cell angles	90.00, 103.30, 90.00

Refinement procedure

Resolution	19.990 - 2.950
R-factor	0.1767
Rwork	0.174
R-free	0.21800
RMSD bond length	0.009
RMSD bond angle	1.040
Data scaling software	Aimless (0.1.29)
Phasing software	PHENIX
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.990	19.990	3.010
High resolution limit [Å]	2.950	14.750	2.950
Rmerge	0.104	0.028	0.975
Rpim	0.066	0.018	0.613
Total number of observations	256079	1342	15449
Number of reflections	75363
<I/σ(I)>	10.6	40.5	1.6
Completeness [%]	99.5	59.6	99.8
Redundancy	3.4	3.6	3.5
CC(1/2)	0.996	0.998	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	90mM BisTris pH 6.2, 8% PEG 5000 MME