6D18

Crystal structure of KPC-2 complexed with compound 6

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	56.610, 59.680, 77.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.030 - 1.350
R-factor	0.1479
Rwork	0.147
R-free	0.17400
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]	47.330	47.330	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge	0.045	0.023	0.304
Rmeas	0.053	0.040	0.027
Rpim	0.027	0.021	0.013
Number of reflections	57830	1926	7892
<I/σ(I)>	14.7
Completeness [%]	98.9	95.2	94.1
Redundancy	3.8	3.7	2.8
CC(1/2)	0.998	0.999	0.937

Crystallization Conditions

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