5Y6D

VIM-2 metallo-beta-lactamase in complex with (R)-2-(4-fluorophenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid (compound 11)

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	189.030, 39.832, 133.841
Unit cell angles	90.00, 124.56, 90.00

Refinement procedure

Resolution	45.736 - 2.100
R-factor	0.1632
Rwork	0.162
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.014
RMSD bond angle	1.068
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	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.104	0.055	0.623
Rmeas	0.113	0.060	0.704
Rpim	0.044	0.023	0.320
Number of reflections	90510	4353	3719
<I/σ(I)>	4.5
Completeness [%]	99.4	100	91
Redundancy	6.4	6.4	4.3
CC(1/2)		0.996	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Magnesium Formate, 21%-27% (v/v) Polyethylene glycol 3350