6D19

Crystal structure of KPC-2 complexed with compound 9

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	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	56.500, 59.740, 77.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.049 - 1.450
R-factor	0.1577
Rwork	0.156
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ul8
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.340	47.340	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.086	0.058	1.096
Rmeas	0.093	0.063	0.064
Rpim	0.035	0.023	0.026
Number of reflections	47304	1628	6827
<I/σ(I)>	10.6
Completeness [%]	99.9	98.6	100
Redundancy	7.2	6.3	7.2
CC(1/2)	0.997	0.994	0.721

Crystallization Conditions

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