7FVT

Crystal Structure of S. aureus gyrase in complex with 6-[5-[2-[(4-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-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	PIXEL
Collection date	2018-02-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 61
Unit cell lengths	92.938, 92.938, 407.651
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.164 - 2.081
R-factor	0.2022
Rwork	0.200
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.887
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]	80.490	63.164	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.203	0.053	3.181
Rmeas	0.214	0.056	3.340
Total number of observations	1240593
Number of reflections	118711	1334	8752
<I/σ(I)>	9.48	33.07	0.9
Completeness [%]	100.0	99.9	100
Redundancy	10.451	9.77	10.767
CC(1/2)	0.997	0.999	0.201

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.