6V61

Crystal Structure of Metallo Beta Lactamase from Hirschia baltica in the Complex with the Inhibitor Captopril

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-11
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97910
Spacegroup name	H 3 2
Unit cell lengths	77.893, 77.893, 241.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.980 - 1.580
R-factor	0.1679
Rwork	0.167
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6v54
RMSD bond length	0.008
RMSD bond angle	0.945
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.580	1.580
Number of reflections	38932	1637
<I/σ(I)>	40.24	3.3
Completeness [%]	99.2
Redundancy	8.9
CC(1/2)		0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	2.2M Sodium chloride; 0.1M TRIS pH 8.5