4HZ5

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	2008-02-02
Detector	NOIR-1
Spacegroup name	P 31
Unit cell lengths	144.210, 144.210, 84.168
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.23361
Rwork	0.231
R-free	0.27960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.138
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	52510
Completeness [%]	97.8	84.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	20% PEG3350, 100mM Tris pH 7.5 200 mM ammonium phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 277K