2Y55

Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH SX-165
Spacegroup name	P 1 21 1
Unit cell lengths	104.234, 92.284, 107.105
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	38.900 - 2.600
R-factor	0.197
Rwork	0.194
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xdm
RMSD bond length	0.013
RMSD bond angle	1.458
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.300	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.060	0.380
Number of reflections	57773
<I/σ(I)>	12.1	2.7
Completeness [%]	92.7	83.8
Redundancy	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		pH 6