8PGE

Crystal structure of the metallo-beta-lactamase VIM1 with 2936

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	2019-10-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	39.480, 68.080, 40.350
Unit cell angles	90.00, 93.53, 90.00

Refinement procedure

Resolution	40.270 - 1.290
R-factor	0.1315
Rwork	0.130
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.197
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.270	1.320
High resolution limit [Å]	1.290	1.290
Rmerge	0.105	0.876
Rmeas	0.113	0.952
Rpim	0.043	0.369
Number of reflections	53538	3966
<I/σ(I)>	11.9	2.5
Completeness [%]	99.9	100
Redundancy	6.7	6.5
CC(1/2)	0.998	0.688

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