6JN4

Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1.0000
Spacegroup name	P 3 2 1
Unit cell lengths	164.785, 164.785, 94.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.569 - 1.900
R-factor	0.1812
Rwork	0.180
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.012
RMSD bond angle	1.142
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.305	0.269
Rmeas	0.313	0.276
Rpim	0.071	0.061	0.280
Total number of observations	2274445
Number of reflections	116149	6054	5771
<I/σ(I)>	3.9
Completeness [%]	100.0	99.7	100
Redundancy	19.6	19.8	19.5
CC(1/2)		0.968	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000