4BUL

Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases

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	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 61
Unit cell lengths	93.871, 93.871, 416.439
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.790 - 2.600
R-factor	0.14494
Rwork	0.144
R-free	0.18277
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xcs
RMSD bond length	0.007
RMSD bond angle	1.178
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.380	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.090	0.380
Number of reflections	60721
<I/σ(I)>	9.5	2.3
Completeness [%]	95.8	96.7
Redundancy	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1