7DUE

Crystal structure of VIM-2 MBL in complex with (R)-1-(sec-butyl)-1H-imidazole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2019-11-04
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	100.974, 79.599, 67.251
Unit cell angles	90.00, 129.88, 90.00

Refinement procedure

Resolution	39.800 - 1.799
R-factor	0.1703
Rwork	0.168
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.019
RMSD bond angle	0.828
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
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	1.830
High resolution limit [Å]	1.799	4.880	1.800
Rmerge	0.102	0.089	0.203
Rmeas	0.111	0.096	0.220
Rpim	0.042	0.036	0.082
Number of reflections	37791	1934	1873
<I/σ(I)>	9.2
Completeness [%]	99.8	99.3	100
Redundancy	6.9	7	7.1
CC(1/2)		0.988	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Magnesium Formate, 21%-27% (v/v) Polyethylene glycol 3350