4EFZ

Crystal Structure of a hypothetical metallo-beta-lactamase from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	79.320, 83.500, 96.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.757 - 1.600
R-factor	0.1719
Rwork	0.171
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.615
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.039	0.021	0.481
Number of reflections	83635	1004	6031
<I/σ(I)>	27.5	65.73	4.3
Completeness [%]	98.4	93.7	97.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	2 M ammonium sulfate, 100 mM BIS-TRIS pH 6.50, 20 mg/mL BupsA.15999.a.A1 PS00414, VAPOR DIFFUSION, SITTING DROP, temperature 289K