5NDE

Crystal structure of metallo-beta-lactamase SPM-1 in space group P4222

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	2013-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 42 2 2
Unit cell lengths	130.740, 130.740, 100.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.261 - 1.700
R-factor	0.1624
Rwork	0.162
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bp0
RMSD bond length	0.007
RMSD bond angle	1.079
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.261	1.940
High resolution limit [Å]	1.700	1.700
Rpim	0.029	0.477
Number of reflections	96075
<I/σ(I)>	21.3	2.4
Completeness [%]	100.0	100
Redundancy	20.8	21.3
CC(1/2)	1.000	0.690

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