4ZAM

Crystal structure of SHV-1 beta-lactamase bound to avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	49.398, 55.295, 85.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.840 - 1.420
R-factor	0.16762
Rwork	0.166
R-free	0.19312
RMSD bond length	0.013
RMSD bond angle	1.747
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.037	0.338
Number of reflections	44246
<I/σ(I)>	27
Completeness [%]	98.3	89.5
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG6000, 100 mM Tris, pH 7.5, 0.56 mM Cymal-6