3I0V

Bacillus cereus metallo-beta-lactamase: apo form

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	2007-07-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	53.039, 61.627, 69.528
Unit cell angles	90.00, 92.98, 90.00

Refinement procedure

Resolution	17.090 - 1.600
R-factor	0.163
Rwork	0.161
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.852
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]	17.359	17.890	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.037	0.023	0.364
Total number of observations		1573	8763
Number of reflections	27504
<I/σ(I)>	12.627	23.4	2.1
Completeness [%]	93.3	74	91.3
Redundancy	2.2	2.2	2.2

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. Soak at pH 5 to remove Zn(II), Vapor diffusion, hanging drop, temperature 293K