3WS4

N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (Condition-2A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000, 0.769
Spacegroup name	P 31
Unit cell lengths	115.019, 115.019, 67.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.020 - 1.900
R-factor	0.184
Rwork	0.182
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wrz
RMSD bond length	0.015
RMSD bond angle	1.603
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	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.061	0.387
Number of reflections	77242
<I/σ(I)>	18.7	5.09
Completeness [%]	97.7	97.2
Redundancy	2.6	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Crystal was grown in a solution containing 100 mM MES-NaOH buffer (pH 6.5), 200 mM 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, 200mM Sr acetate and 18% PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 293K