6FM7

Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes in complex with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9834
Spacegroup name	P 1 21 1
Unit cell lengths	45.552, 78.248, 48.306
Unit cell angles	90.00, 106.54, 90.00

Refinement procedure

Resolution	46.310 - 1.040
R-factor	0.11735
Rwork	0.116
R-free	0.13623
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fm6
RMSD bond length	0.007
RMSD bond angle	1.424
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.330	1.100
High resolution limit [Å]	1.040	1.040
Rmerge	0.059	0.342
Rmeas	0.062	0.379
Number of reflections	153026	20705
<I/σ(I)>	17.6	4.7
Completeness [%]	98.7	91.8
Redundancy	7.5	5.3
CC(1/2)	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% wt/vol PEG-8000, 0.2 M ammonium sulfate and 0.1 M sodium cacodylate, pH 6.5