4HXW

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	2009-04-25
Detector	NOIR-1
Spacegroup name	P 21 21 21
Unit cell lengths	54.833, 58.757, 66.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.260 - 1.690
R-factor	0.1715
Rwork	0.170
R-free	0.20042
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.290
Data reduction software	d*TREK
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.260	1.770
High resolution limit [Å]	1.680	1.680
Rmerge	0.046	0.231
Number of reflections	23887
Completeness [%]	95.9	95.9

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