5NPP

2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9173
Spacegroup name	P 61
Unit cell lengths	92.850, 92.850, 409.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.890 - 2.220
R-factor	0.1841
Rwork	0.182
R-free	0.22690
RMSD bond length	0.015
RMSD bond angle	1.781
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.890	19.890	2.260
High resolution limit [Å]	2.220	12.160	2.220
Rmerge	0.111	0.029	1.158
Rmeas	0.124	0.031	1.287
Rpim	0.053	0.013	0.553
Total number of observations	502194
Number of reflections	97193
<I/σ(I)>	9.5		1.1
Completeness [%]	99.1	75.6	99.3
Redundancy	5.2	5.9	4.9
CC(1/2)	0.997	0.999	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	7-11% PEG 5000 MME, 130-190 mM Bis-Tris pH 6.2