6KW1

The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide 1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	97
Detector technology	PIXEL
Collection date	2017-12-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	103.759, 79.421, 67.981
Unit cell angles	90.00, 130.94, 90.00

Refinement procedure

Resolution	39.191 - 1.775
R-factor	0.178080634821
Rwork	0.177
R-free	0.20632
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
RMSD bond length	0.004
RMSD bond angle	0.686
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.191	1.839
High resolution limit [Å]	1.775	1.775
Rmerge	0.128
Rmeas		0.140
Rpim	0.055
Number of reflections	39958	39958
<I/σ(I)>	6.38
Completeness [%]	99.1	99.13
Redundancy	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20% PEG 8000, 0.1M MES, pH 6.5, 0.1M magnesium acetate