3OPP

ESBL R164S mutant of SHV-1 beta-lactamase complexed with SA2-13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	49.547, 55.230, 83.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.750 - 1.800
R-factor	0.14976
Rwork	0.147
R-free	0.19201
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1vm1
RMSD bond length	0.012
RMSD bond angle	1.364
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.077	0.213
Number of reflections	20746
<I/σ(I)>	8.9
Completeness [%]	95.1	67.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	21-30% PEG 6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K