6MLL

Crystal structure of KPC-2 with compound 7

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	2017-10-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	57.112, 58.445, 74.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.824 - 1.860
R-factor	0.2322
Rwork	0.228
R-free	0.27700
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	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.115	0.051	0.654
Rmeas	0.124	0.056	0.711
Rpim	0.047	0.021	0.274
Total number of observations	146101
Number of reflections	21617	1203	1036
<I/σ(I)>	7.3
Completeness [%]	99.6	99.7	97.7
Redundancy	6.8	6.4	6.4
CC(1/2)		0.998	0.825

Crystallization Conditions

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