6XJ8

KPC-2 N170A mutant bound to hydrolyzed imipenem at 2.05 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 2 21 21
Unit cell lengths	56.599, 59.360, 77.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.230 - 2.050
R-factor	0.1878
Rwork	0.185
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ul8
Data reduction software	iMOSFLM (7.3.0)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.230	36.230	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.231	0.211	0.561
Total number of observations		1318	8735
Number of reflections	16583	245	1272
<I/σ(I)>	5.1	7.3	3.1
Completeness [%]	98.2	98.4	99.3
Redundancy	6.4	5.4	6.9
CC(1/2)	0.961	0.965	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2.0 M Ammonium sulfate, 5% (v/v) Ethanol