8PAM

Crystal structure of the metallo-beta-lactamase VIM1 with 2652

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)	0.976246
Spacegroup name	P 1 21 1
Unit cell lengths	39.477, 67.903, 40.284
Unit cell angles	90.00, 93.58, 90.00

Refinement procedure

Resolution	29.060 - 1.250
R-factor	0.112
Rwork	0.111
R-free	0.13170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.439
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]	29.060	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.033	0.093
Rmeas	0.035	0.105
Rpim	0.014	0.048
Number of reflections	56834	1949
<I/σ(I)>	37.2	12.5
Completeness [%]	96.6	67
Redundancy	6.5	4.5
CC(1/2)	0.999	0.990

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