5N5G

Crystal structure of di-zinc metallo-beta-lactamase VIM-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	39.760, 67.940, 40.360
Unit cell angles	90.00, 94.01, 90.00

Refinement procedure

Resolution	34.253 - 1.292
R-factor	0.1451
Rwork	0.144
R-free	0.15630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wgh
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.260	1.310
High resolution limit [Å]	1.290	1.290
Rpim	0.039	0.326
Number of reflections	53183
<I/σ(I)>	12.5	2.9
Completeness [%]	99.3	98.7
Redundancy	3.6	3.4
CC(1/2)	0.997	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.03 M MgCl2, 0.03 M CaCl2, 0.1 M MOPS pH 7.5, 0.1 M HEPES sodium salt pH 7.50, 12.5% w/v PEG 3350, 12.5% w/v PEG 1000, 12.5% w/v MPD