2Q9M

4-Substituted Trinems as Broad Spectrum-Lactamase Inhibitors: Structure-based Design, Synthesis and Biological Activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-29
Detector	MAR CCD 165 mm
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	76.652, 69.776, 62.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.209
Rwork	0.209
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xx2
RMSD bond length	0.012
RMSD bond angle	1.686
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	MAIN

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.050	2.050
Number of reflections	21206
Completeness [%]	96.8	84.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	0.05M Cacodylate, 30% PEG8000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K