4OOL

Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	PIXEL
Collection date	2012-08-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	68.280, 83.540, 89.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.270 - 2.300
R-factor	0.189
Rwork	0.186
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbn
RMSD bond length	0.010
RMSD bond angle	1.160
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.294
High resolution limit [Å]	2.300	2.287
Rmerge	0.045	0.491
Number of reflections	23399
<I/σ(I)>		2.2
Completeness [%]	98.8	77.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	30% PEG 4K, 0.2M MgCl2, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K