6D16

Crystal structure of KPC-2 complexed with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1158
Spacegroup name	P 2 21 21
Unit cell lengths	56.560, 59.520, 77.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.032 - 1.400
R-factor	0.1568
Rwork	0.155
R-free	0.19440
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 (2.8.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.260	47.260	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.054	0.026	0.611
Rmeas	0.063	0.044	0.030
Rpim	0.032	0.022	0.015
Number of reflections	52068	1700	7431
<I/σ(I)>	11.3
Completeness [%]	99.4	92.9	98.9
Redundancy	3.8	3.5	3.7
CC(1/2)	0.998	0.999	0.765

Crystallization Conditions

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