7UHS

SSX Structure of Metallo Beta-Lactamase L1 with Two Water Molecules in the Active Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	295
Detector technology	PIXEL
Collection date	2019-12-10
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 64 2 2
Unit cell lengths	105.951, 105.951, 99.886
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.800 - 2.200
R-factor	0.2231
Rwork	0.221
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l52
RMSD bond length	0.002
RMSD bond angle	0.430
Data reduction software	DIALS
Data scaling software	cctbx.prime
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	17385	865
<I/σ(I)>	2.51
Completeness [%]	100.0	100
Redundancy	76.5
CC(1/2)	0.950	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		289	Batch crystallization done in polypropylene tubes. 200 ul of the L1 (48 mg/ml) in a buffer 0.015 Tris, 0.1 M KCl, 1.5 mM TCEP, 5 mM ZnCl2 pH 7.0 was added to 200 ul of 0.15 M sodium malonate pH 8.0, 20% (w/v) PEG3350.