7LLH

KPC-2 F72Y mutant with acylated imipenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976484
Spacegroup name	P 1
Unit cell lengths	34.609, 37.123, 83.655
Unit cell angles	88.12, 88.38, 85.48

Refinement procedure

Resolution	36.990 - 2.100
R-factor	0.1842
Rwork	0.182
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
RMSD bond length	0.004
RMSD bond angle	0.830
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]	36.990	2.176
High resolution limit [Å]	2.100	2.100
Rmerge	0.030	0.127
Number of reflections	23701	2374
<I/σ(I)>	18.5
Completeness [%]	97.8	97.14
Redundancy	2.5
CC(1/2)	0.999	0.981

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