3I15

Cobalt-substituted metallo-beta-lactamase from Bacillus cereus: residue Cys168 fully oxidized

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	2007-10-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	53.188, 61.822, 69.521
Unit cell angles	90.00, 93.24, 90.00

Refinement procedure

Resolution	40.290 - 1.550
R-factor	0.153
Rwork	0.151
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.784
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]	40.291	40.300	1.630
High resolution limit [Å]	1.549	4.880	1.540
Rmerge	0.049	0.039	0.363
Total number of observations		4369	11867
Number of reflections	30132
<I/σ(I)>	9.129	12.6	2.1
Completeness [%]	91.3	99	77.8
Redundancy	3.6	4.1	3.2

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, 40 mM CoSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K