4MBK

Crystal structure of K234R inhibitor-resistant variant of SHV beta-lactamase in complex with SA2-13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	49.212, 55.361, 83.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.780 - 1.460
R-factor	0.18013
Rwork	0.178
R-free	0.21444
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.780	1.496
High resolution limit [Å]	1.460	1.459
Rmerge	0.051	0.640
Number of reflections	38131
<I/σ(I)>	23	2
Completeness [%]	99.5	100
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	21-30% PEG 6000, 0.1M HEPES, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K