1ERQ

X-RAY CRYSTAL STRUCTURE OF TEM-1 BETA LACTAMASE IN COMPLEX WITH A DESIGNED BORONIC ACID INHIBITOR (1R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-02-04
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	63.222, 89.039, 42.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.192
Rwork	0.192
RMSD bond length	0.009 *
RMSD bond angle	1.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.069 *	0.719
Total number of observations	73805 *
Number of reflections	18128
<I/σ(I)>	5
Completeness [%]	67.3	67.3
Redundancy	4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8	298	phosphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	phosphate	1.5 (M)