8PB2

Crystal structure of the metallo-beta-lactamase VIM1 with 2697

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	2019-04-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 1 21 1
Unit cell lengths	39.500, 67.929, 40.256
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	29.040 - 1.250
R-factor	0.1089
Rwork	0.108
R-free	0.12540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.181
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]	29.040	1.270
High resolution limit [Å]	1.250	1.250
Rmerge		0.082
Rmeas		0.092
Rpim		0.042
Number of reflections	56563	1961
<I/σ(I)>	41.1	13.6
Completeness [%]	96.3	67
Redundancy	6.4	4.5
CC(1/2)	0.999	0.991

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