5M1A

Crystal structure of PBP2a from MRSA in the presence of Ceftazidime ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	80.739, 101.914, 186.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.226 - 2.000
R-factor	0.2032
Rwork	0.203
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vqq
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2420: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.910	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	101947
<I/σ(I)>	12.3
Completeness [%]	97.8	97.7
Redundancy	7.1	7.5
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% (vol/vol) PEG 550 monomethyl ether, 880 mM NaCl, 100mMHepes (pH 7.0 buffer), and 16mMCdCl2