4FR7

Crystal structure of the metallo-beta-lactamase VIM-31 in its reduced form at 1.61 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-05-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	64.600, 74.390, 78.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.068 - 1.610
R-factor	0.1493
Rwork	0.147
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
RMSD bond length	0.016
RMSD bond angle	1.312
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.068	30.631	1.690
High resolution limit [Å]	1.610	5.070	1.600
Rmerge		0.032	0.404
Total number of observations		4116	14354
Number of reflections	24650
<I/σ(I)>	15.5	19	1.9
Completeness [%]	97.9	96.2	87.5
Redundancy	4.9	4.9	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	296	VIM-31 (17 mg/ml) 1:1 dilution with the condition 0.3 M sodium acetate, 0.1 M Tris-HCl pH 8.5, 20 % PEG4000 1.0 mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 296K