7LLB

Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed meropenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999952
Spacegroup name	P 1
Unit cell lengths	34.495, 37.292, 82.128
Unit cell angles	91.39, 90.37, 93.79

Refinement procedure

Resolution	37.200 - 1.670
R-factor	0.1719
Rwork	0.171
R-free	0.19260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
RMSD bond length	0.011
RMSD bond angle	0.923
Data reduction software	xia2
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.200	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.031	0.080
Number of reflections	45834	4381
<I/σ(I)>	16.27
Completeness [%]	96.7
Redundancy	2.6
CC(1/2)	0.998	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	25% PEG 8,000, 0.1M KsCN, 0.1M Sodium Acetate pH:4.5