5NDB

Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 42 2 2
Unit cell lengths	130.758, 130.758, 102.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.629 - 2.380
R-factor	0.1815
Rwork	0.179
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bp0
RMSD bond length	0.008
RMSD bond angle	1.132
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]	29.630	2.480
High resolution limit [Å]	2.380	2.380
Rpim	0.048	0.411
Number of reflections	35959
<I/σ(I)>	15.6	2.7
Completeness [%]	99.1	92.5
Redundancy	8.5	8.3
CC(1/2)	0.998	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1.0 M lithium sulfate, 1.6 M ammonium sulfate