6MEY

Crystal structure of KPC-2 with compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	56.050, 59.860, 77.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.393 - 1.420
R-factor	0.1592
Rwork	0.158
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.440	3.910	1.440
Rmerge	0.043	0.033	0.567
Rmeas	0.047	0.036	0.622
Rpim	0.018	0.015	0.253
Total number of observations	301483
Number of reflections	49527	2576	2327
<I/σ(I)>	8.7
Completeness [%]	99.9	99.6	99.8
Redundancy	6.3	6	5.9
CC(1/2)		0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.0 M Ammonium sulfate, 5% (v/v) Ethanol