8HX5

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)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	45.742, 91.045, 125.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.703 - 2.600
R-factor	0.2063
Rwork	0.198
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dv0
RMSD bond length	0.020
RMSD bond angle	1.294
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.326	0.225	0.999
Total number of observations	205450
Number of reflections	17892	997	886
<I/σ(I)>	3.9
Completeness [%]	99.7	98.8	99.3
Redundancy	11.5	10.9	9

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