7LNO

Structure of apo-CDD-1 beta-lactamase in imidazole and MPD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 43 3 2
Unit cell lengths	123.321, 123.321, 123.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.000 - 1.580
R-factor	0.1603
Rwork	0.159
R-free	0.19000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6edm
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	1.600
High resolution limit [Å]	1.580	1.580
Rmeas	0.098
Rpim	0.015	0.304
Number of reflections	44557	2038
<I/σ(I)>	21.2	1.8
Completeness [%]	99.6
Redundancy	42.6
CC(1/2)	1.000	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M HEPES, 2.4 M ammonium sulfate. Crystals transferred to 0.1 M imidazole pH 7.0, 85% 2-methyl-2,4-pentandiol (MPD)