7VQN

Crystal structure of KPC-2 beta-lactamase complexed with hydrolyzed EXW-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	64.193, 127.539, 76.303
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	48.290 - 2.340
R-factor	0.1714
Rwork	0.170
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uj4
RMSD bond length	0.014
RMSD bond angle	1.743
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.340	2.340
Rmerge	0.199	0.548
Rpim	0.095	0.284
Number of reflections	50057	2522
<I/σ(I)>	10	2.72
Completeness [%]	99.9	99.7
Redundancy	6.3
CC(1/2)	0.983	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	ammonium sulfate