2Q9N

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-12-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	77.377, 68.984, 62.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.263
Rwork	0.263
R-free	0.31500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xx2
RMSD bond length	0.009
RMSD bond angle	1.744
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]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	17447
Completeness [%]	90.7	64.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	292	0.1M sodium acetate 0.2M ammonium acetate 22% PEG4000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K