5AXR

Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to 2-mercaptoethanesulfonate

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	2012-02-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00
Spacegroup name	P 31
Unit cell lengths	67.112, 67.112, 46.717
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.120 - 2.100
R-factor	0.15318
Rwork	0.150
R-free	0.21437
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vpe
RMSD bond length	0.009
RMSD bond angle	1.163
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.130	2.140
High resolution limit [Å]	2.100	2.100
Rmerge		0.298
Number of reflections	13741
<I/σ(I)>	42.5	10.7
Completeness [%]	100.0	100
Redundancy	11.6	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 6000, Lithium Chloride, MES