6D17

Crystal structure of KPC-2 complexed with compound 3

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	56.480, 59.400, 77.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.239 - 1.450
R-factor	0.1554
Rwork	0.153
R-free	0.19310
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]	56.480	56.480	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.049	0.026	0.435
Rmeas	0.057	0.045	0.030
Rpim	0.029	0.023	0.015
Number of reflections	46956	1612	6683
<I/σ(I)>	13.3
Completeness [%]	99.6	98	98.6
Redundancy	3.8	3.7	3.2
CC(1/2)	0.998	0.999	0.853

Crystallization Conditions

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