4HYP

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	2008-06-19
Detector	NOIR-1
Spacegroup name	P 1 21 1
Unit cell lengths	48.408, 101.312, 82.282
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	42.890 - 2.600
R-factor	0.20039
Rwork	0.195
R-free	0.29406
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.804
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.890	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	23154
Completeness [%]	96.4	96.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	30% PEG4000, 200 mM MgCl2, 100 mM Tris , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K