6MNP

Crystal structure of KPC-2 with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	56.347, 59.768, 77.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.236 - 2.202
R-factor	0.231
Rwork	0.226
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5a
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
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	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.136	0.076	0.806
Rmeas	0.155	0.088	0.925
Rpim	0.072	0.043	0.445
Total number of observations	66050
Number of reflections	13530	750	641
<I/σ(I)>	6.8
Completeness [%]	99.0	97.5	99.2
Redundancy	4.9	4.5	4
CC(1/2)		0.987	0.682

Crystallization Conditions

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