8PAH

Crystal structure of the metallo-beta-lactamase VIM1 with 2596

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	2019-02-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	39.580, 68.110, 40.330
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	34.180 - 1.100
R-factor	0.1209
Rwork	0.120
R-free	0.13080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.313
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]	39.510	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.044	0.151
Rmeas	0.048	0.173
Rpim	0.019	0.083
Number of reflections	85324	5395
<I/σ(I)>	21.2	6.1
Completeness [%]	98.8	85.5
Redundancy	6.1	4
CC(1/2)	0.999	0.979

Crystallization Conditions

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