6XD7

KPC-2 N170A mutant bound to hydrolyzed ampicillin at 1.65 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	56.830, 59.380, 77.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.260 - 1.650
R-factor	0.1591
Rwork	0.156
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ul8
Data reduction software	iMOSFLM (7.3.0)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.260	36.260	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.150	0.085	2.656
Total number of observations		1421	10976
Number of reflections	31981	247	1556
<I/σ(I)>	7.4	15.4	1.5
Completeness [%]	99.6	98.8	99.3
Redundancy	6.6	5.8	7.1
CC(1/2)	0.994	0.995	0.399

Crystallization Conditions

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