3WRZ

N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (without soaking)

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
Spacegroup name	P 31
Unit cell lengths	114.928, 114.928, 67.567
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.120 - 1.800
R-factor	0.181
Rwork	0.172
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wrt
RMSD bond length	0.012
RMSD bond angle	1.789
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	1.830
High resolution limit [Å]	1.799	1.800
Rmerge	0.083	0.163
Number of reflections	92589
<I/σ(I)>	23.1	15.5
Completeness [%]	99.9	99.4
Redundancy	5.4	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	293	100mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate, 18% PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K