2H0T

Crystal structure of the M69V E166A double mutant of SHV-1 b-lactamase complexed to clavulanic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-30
Detector	NOIR-1
Wavelength(s)	1.46
Spacegroup name	P 21 21 21
Unit cell lengths	49.680, 55.200, 83.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.530 - 1.600
R-factor	0.16
Rwork	0.160
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rcj
RMSD bond length	0.010
RMSD bond angle	1.600
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.910	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	31000
<I/σ(I)>	9.8	2.6
Completeness [%]	95.1	90.9
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	20% PEG 6000, 0.1M HEPES pH 7.0, 0.56mM Cymal-6. Crystal is soaked for 10 minutes in 50mM clavulanic acid prior to freezing and data collection., VAPOR DIFFUSION, SITTING DROP, temperature 298K