3OPR

ESBL R164H mutant of SHV-1 beta-lactamase complexed to 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	49.430, 55.467, 82.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.100 - 1.650
R-factor	0.16161
Rwork	0.159
R-free	0.21054
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.326
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.075	0.227
Number of reflections	26947
<I/σ(I)>	17.7
Completeness [%]	95.6	70.3
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	21-30% PEG6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K