4GEE

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 activity.

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	2010-08-01
Detector	NOIR-1
Spacegroup name	P 21 21 21
Unit cell lengths	54.930, 58.080, 66.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.190 - 1.700
R-factor	0.17356
Rwork	0.171
R-free	0.21465
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.248
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.190	1.790
High resolution limit [Å]	1.700	1.700
Rmerge		0.454
Number of reflections	23876
<I/σ(I)>		3.4
Completeness [%]	98.9	98.9
Redundancy		3.5

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, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 5.6