3WS2

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

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	115.308, 115.308, 67.475
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.500 - 2.100
R-factor	0.1454
Rwork	0.144
R-free	0.17442
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wrz
RMSD bond length	0.011
RMSD bond angle	1.365
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	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.079	0.409
Number of reflections	58177
<I/σ(I)>	8.7	1.94
Completeness [%]	93.7	91.5
Redundancy	3.2

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%PEG 8000. Obtained crystal was soaked into a solution containing 100 mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate, 90mM NaCl, 10mM CsCl and 18% PEG 8000., VAPOR DIFFUSION, SITTING DROP, temperature 293K