6QX1

2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	93.190, 93.190, 408.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.520 - 2.650
R-factor	0.16429
Rwork	0.162
R-free	0.20615
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2xcs
RMSD bond length	0.016
RMSD bond angle	2.128
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.430	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.063	0.529
Rmeas	0.076	0.645
Rpim	0.042	0.360
Number of reflections	57152	8352
<I/σ(I)>	12.4	2.5
Completeness [%]	98.4	99.2
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.2	293	11% PEG 5000MME, 150mM BisTris pH6.2