5N5H

Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	39.684, 67.652, 40.217
Unit cell angles	90.00, 91.36, 90.00

Refinement procedure

Resolution	28.582 - 1.300
R-factor	0.1552
Rwork	0.154
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5g
RMSD bond length	0.020
RMSD bond angle	1.675
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.582	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.077	0.446
Number of reflections	52058
<I/σ(I)>	21.5	7.9
Completeness [%]	99.8	99.4
Redundancy	6.4	6.1
CC(1/2)	0.997	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.02 M Na-formate, 0.02 M NH4-acetate, 0.02 M Na3-citrate, 0.02 M NaK-tartrate, 0.02 M Na-oxamate, 0.1 M Morpheus (42) Buffer 1 pH 6.5, 12.5% w/v PEG 3350, 12.5% w/v PEG 1000 and 12.5% w/v MPD