6M7I

Crystal structure of KPC-2 with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9791
Spacegroup name	P 2 21 21
Unit cell lengths	56.743, 59.244, 76.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.653 - 1.701
R-factor	0.1809
Rwork	0.179
R-free	0.21040
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 (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.048	0.035	0.436
Rmeas	0.052	0.038	0.483
Rpim	0.020	0.015	0.206
Total number of observations	201534
Number of reflections	28898	1581	1295
<I/σ(I)>	16.8
Completeness [%]	99.5	98.8	90.8
Redundancy	7	6.4	5.4
CC(1/2)		0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 M Ammonium Sulfate, 5%(v/v) Ethanol