5Y6E

VIM-2 metallo-beta-lactamase in complex with (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid (compound 12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	101.355, 74.452, 64.456
Unit cell angles	90.00, 129.46, 90.00

Refinement procedure

Resolution	49.739 - 1.800
R-factor	0.1379
Rwork	0.137
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.022
RMSD bond angle	1.045
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmerge	0.102	0.088	0.267
Rmeas	0.111	0.095	0.293
Rpim	0.043	0.037	0.117
Number of reflections	64049	2633	2506
<I/σ(I)>	10.2
Completeness [%]	99.9	99.9	99.9
Redundancy	6.4	6.6	6
CC(1/2)		0.987	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Magnesium Formate, 23%-30% (v/v) Polyethylene glycol 3350