5UL8

Apo KPC-2 beta-lactamase crystal structure at 1.15 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 2 21 21
Unit cell lengths	55.800, 60.200, 78.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.136 - 1.150
R-factor	0.1228
Rwork	0.122
R-free	0.13930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.500	45.500	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.078	0.047	0.525
Rmeas	0.085	0.065	0.051
Rpim	0.032	0.024	0.020
Total number of observations	605873	20373	42259
Number of reflections	93824
<I/σ(I)>	11	26	2
Completeness [%]	99.1	98.6	94.4
Redundancy	6.5	6.4	3.3
CC(1/2)	0.998	0.998	0.830

Crystallization Conditions

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