7FVS

Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979150
Spacegroup name	P 61
Unit cell lengths	92.915, 92.915, 407.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.467 - 2.160
R-factor	0.1908
Rwork	0.185
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.012
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12rc1_2801)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.470	80.467	2.220
High resolution limit [Å]	2.160	9.660	2.160
Rmerge	0.164	0.055	2.231
Rmeas	0.171	0.058	2.333
Total number of observations	1321495
Number of reflections	105846	1228	7631
<I/σ(I)>	11.15	32.16	1.09
Completeness [%]	99.8	99	97.2
Redundancy	12.485	12.154	11.395
CC(1/2)	0.998	0.998	0.226

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	microbatch under paraffin oil: 500 nL each of ternary complex and reservoir consisting of 14% PEG5000 MME, 100mM BisTris/HCl pH 5.5: ternary complex made by mixing 14.5mg/mL gyrase in 20mM HEPES/NaOH, pH7.0, 100mM Na2SO4, 3mM MnCl2, 0.5mM TCEP with twice the molar ratio of DNA duplex (5-AGCCGTAGGGCCCTACGGCT-3, 3-TCGGCATCCCGGGATGCCGA-5) and six times molar ratio of small molecule inhibitor.