4GFN

Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-28
Detector	NOIR-1
Spacegroup name	P 21 21 21
Unit cell lengths	54.780, 58.210, 66.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.170 - 1.900
R-factor	0.16462
Rwork	0.162
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.403
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.170	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	17123
<I/σ(I)>		2.6
Completeness [%]	99.5	99.9
Redundancy		3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	25% (W/V) PEG 1500, 3% (V/V) T-BUTANOL, 20% (W/V) GLYCEROL, 20 MM CITRATE , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K