3U7N

Crystal structures of the Staphylococcus aureus peptide deformylase in complex with two classes of new inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	93.747, 120.653, 47.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.19459
Rwork	0.193
R-free	0.22758
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q1y
RMSD bond length	0.010
RMSD bond angle	1.226
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.300
Number of reflections	12218

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	297	23%(w/v) PEG 4000, 50mM Tris-HCl, 15%(v/v) glycerol, 100mM MgCl2, 20mM CaCl2, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K