6RPN

Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	101.081, 79.155, 67.746
Unit cell angles	90.00, 130.03, 90.00

Refinement procedure

Resolution	31.336 - 1.409
R-factor	0.1294
Rwork	0.129
R-free	0.15560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz3
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.410	3.040	1.410
Rmerge	0.084	0.069	0.365
Rmeas	0.106	0.082	0.517
Rpim	0.063	0.044	0.365
Total number of observations	147264
Number of reflections	75121	7989	6682
<I/σ(I)>	14.4
Completeness [%]	95.5	99.9	85.1
Redundancy	2	3.5	1.4
CC(1/2)		0.990	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	298	0.2M Magnesium Chloride, 25% PEG 8000, 0.1M Tris Buffer