3I13

Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 5.8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-06-02
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	53.111, 61.410, 69.483
Unit cell angles	90.00, 93.06, 90.00

Refinement procedure

Resolution	20.550 - 1.740
R-factor	0.161
Rwork	0.159
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.760
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.546	20.550	1.830
High resolution limit [Å]	1.740	5.500	1.740
Rmerge	0.050	0.024	0.401
Total number of observations		1225	6319
Number of reflections	21061
<I/σ(I)>	11.56	26.4	1.9
Completeness [%]	92.0	78.5	90.1
Redundancy	2.1	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350, 1 mM ZnSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K