8PH3

Crystal structure of the metallo-beta-lactamase VIM1 with 3747

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.81532
Spacegroup name	P 1 21 1
Unit cell lengths	39.510, 67.810, 40.290
Unit cell angles	90.00, 93.69, 90.00

Refinement procedure

Resolution	34.090 - 1.090
R-factor	0.1265
Rwork	0.125
R-free	0.14810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.347
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.430	1.120
High resolution limit [Å]	1.090	1.090
Rmerge	0.041	0.634
Rmeas	0.045	0.688
Rpim	0.018	0.267
Number of reflections	85244	6121
<I/σ(I)>	16.3	2.7
Completeness [%]	96.8	94.4
Redundancy	6.3	6.4
CC(1/2)	1.000	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	2.2M ammonium phosphate 0.1M TrisHCl, pH 8.5