6D15

Crystal structure of KPC-2 complexed with compound 1

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	2014-10-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	56.850, 59.090, 78.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.140 - 1.300
R-factor	0.1455
Rwork	0.144
R-free	0.16890
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]	47.140	47.140	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge	0.064	0.042	0.746
Rmeas	0.070	0.047	0.046
Rpim	0.026	0.018	0.017
Number of reflections	65497	2267	9428
<I/σ(I)>	14.1
Completeness [%]	100.0	99.8	100
Redundancy	6.9	6.7	5.2
CC(1/2)	0.999	0.998	0.771

Crystallization Conditions

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