3WS1

N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (Condition-1B)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SAGA-LS BEAMLINE BL07
Synchrotron site	SAGA-LS
Beamline	BL07
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-25
Detector	RIGAKU SATURN A200
Wavelength(s)	1.000, 2.166
Spacegroup name	P 31
Unit cell lengths	115.125, 115.125, 67.317
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.680 - 1.800
R-factor	0.18648
Rwork	0.185
R-free	0.21118
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wrz
RMSD bond length	0.011
RMSD bond angle	1.573
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.041	0.308
Number of reflections	92243
<I/σ(I)>	18.4	3.78
Completeness [%]	99.2	98.4
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Crystal was grown in a solution containing 100mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate and 18% PEG8000. Obtained crystal was soaked into a solution containing 100mM MES NaOH buffer (pH 6.5), 200mM Ca acetate hydrate, 75mM NaCl, 25mM CsCl and 18% PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 293K