3NIA

GES-2 carbapenemase tazobactam complex

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	2009-10-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	83.440, 83.440, 70.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.241 - 1.650
R-factor	0.1567
Rwork	0.155
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 2QPN
RMSD bond length	0.006
RMSD bond angle	1.143
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.241	1.700
High resolution limit [Å]	1.650	1.650
Rmerge	0.095	0.522
Number of reflections	30744
<I/σ(I)>	19.9	3.55
Completeness [%]	99.9	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M potassium thiocyanate, 20% (w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K