8PAA

Crystal structure of the metallo-beta-lactamase VIM1 with 2552

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	39.490, 67.900, 40.220
Unit cell angles	90.00, 93.50, 90.00

Refinement procedure

Resolution	34.560 - 1.100
R-factor	0.1269
Rwork	0.126
R-free	0.13660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.307
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]	39.420	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.050	0.492
Rmeas	0.054	0.560
Rpim	0.021	0.261
Number of reflections	84345	5095
<I/σ(I)>	15.7	2.7
Completeness [%]	98.4	80.6
Redundancy	6.2	4.3
CC(1/2)	0.999	0.830

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