2Y2Q

PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (Z06)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-25
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	96.152, 101.806, 145.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.640 - 2.150
R-factor	0.20592
Rwork	0.203
R-free	0.26193
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bg1
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0095)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.600	2.280
High resolution limit [Å]	2.150	2.150
Number of reflections	76653
<I/σ(I)>	30.92	2.97
Completeness [%]	81.1	53.2
Redundancy	4.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4		50MM HEPES PH 7.2, 3M NACL, 0.6-0.9M AMMONIUM SULFATE