8HY1

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(thiophen-2-ylmethyl)thiazole-4-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	2020-04-17
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	45.561, 89.724, 126.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.040 - 1.937
R-factor	0.1883
Rwork	0.186
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dv0
RMSD bond length	0.015
RMSD bond angle	1.057
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.937	5.290	1.950
Rmerge	0.131	0.109	0.304
Number of reflections	38780	2161	1800
<I/σ(I)>	7.4
Completeness [%]	98.6	99.7	92
Redundancy	13.4	12.1	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium Formate, 28%-35% (v/v) Polyethylene glycol 3350