7DUB

Crystal structure of VIM-2 MBL in complex with 1-isopropyl-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	100.909, 79.454, 67.394
Unit cell angles	90.00, 129.90, 90.00

Refinement procedure

Resolution	39.727 - 1.599
R-factor	0.1659
Rwork	0.165
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jn6
RMSD bond length	0.019
RMSD bond angle	0.827
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	1.630
High resolution limit [Å]	1.599	4.340	1.600
Rmerge	0.109	0.090	0.265
Rmeas	0.118	0.097	0.286
Rpim	0.044	0.036	0.107
Number of reflections	53434	2721	2640
<I/σ(I)>	8.3
Completeness [%]	99.4	98.8	100
Redundancy	6.9	7.1	6.9
CC(1/2)		0.991	0.958

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