3ITB

Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-10
Detector	ADSC QUANTUM Q315r
Wavelength(s)	1.11587
Spacegroup name	P 1 21 1
Unit cell lengths	57.534, 185.351, 82.329
Unit cell angles	90.00, 100.99, 90.00

Refinement procedure

Resolution	40.200 - 1.800
R-factor	0.207
Rwork	0.205
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo PBP6 model
RMSD bond length	0.009
RMSD bond angle	1.733
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0072)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.070	0.046	0.590
Number of reflections	136723
<I/σ(I)>	16.5
Completeness [%]	88.0	92.9	84
Redundancy	2.2	2.3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	292	PEG 8000, pH 4.5, vapor diffusion, hanging drop, temperature 292K