7TI2

Structure of KPC-2 bound to RPX-7063 at 1.75A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 41
Unit cell lengths	80.100, 80.100, 44.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 1.750
R-factor	0.1584
Rwork	0.157
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
RMSD bond length	0.005
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev 2050)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.049	0.023	0.254
Rmeas	0.055	0.025	0.319
Number of reflections	28464	359	2080
<I/σ(I)>	21.3	65.18	3.61
Completeness [%]	98.4	98.9	97.2
Redundancy	4.63	6.82	2.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	26.8 mg/ml KPC-2 R4327, 2M NaCl, 100mM Bicine pH9; co-crystallization