3R2U

2.1 Angstrom Resolution Crystal Structure of Metallo-beta-lactamase from Staphylococcus aureus subsp. aureus COL

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	2011-02-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 43 21 2
Unit cell lengths	92.484, 92.484, 385.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.980 - 2.100
R-factor	0.15845
Rwork	0.156
R-free	0.19727
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.398
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.086	0.486
Number of reflections	98474
<I/σ(I)>	20.3	3.4
Completeness [%]	100.0	100
Redundancy	6.2	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Protein: 7.6mG/mL, 0.25M Sodium chloride, 0.01M Tris, pH 8.3. Screen: Classics II, H1, 0.2M Magnesium chloride, 0.1M Tris, pH 8.5, 25% (w.v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K