3QBC

Structure and design of a new pterin site inhibitor of S. aureus HPPK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.955
Spacegroup name	P 1 21 1
Unit cell lengths	36.790, 76.566, 51.522
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	42.300 - 1.650
R-factor	0.181
Rwork	0.179
R-free	0.22463
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rao 1cbk
RMSD bond length	0.024
RMSD bond angle	2.156
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.700	50.700	1.740
High resolution limit [Å]	1.650	1.740	1.650
Rmerge	0.110	0.102	0.447
Number of reflections	33864
<I/σ(I)>		18.3	4.7
Completeness [%]	100.0	100	100
Redundancy	7.2	7.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	90mM bis-tris(pH 6.5), 10mM sodium acetate(pH 4.6), 175mM sodium formate, 1.08M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 293K