5LS3

Crystal structure of metallo-beta-lactamase SPM-1 with Y58C mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	P 41 21 2
Unit cell lengths	59.886, 59.886, 276.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.263 - 1.754
R-factor	0.1668
Rwork	0.166
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bp0
RMSD bond length	0.007
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.263	1.790
High resolution limit [Å]	1.750	1.750
Rpim	0.020	0.205
Number of reflections	50459
<I/σ(I)>	32.2	5.1
Completeness [%]	97.9	86.8
Redundancy	25	24.1
CC(1/2)	1.000	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.1 M mixture of HEPES and MOPS pH7.5, 0.03 M NaF, 0.03 M NaI, 0.03 M NaB, 12% PEG3350, 12% PEG1000, 12% 2-methyl-2,4-pentanediol