1JWV

Crystal structure of G238A mutant of TEM-1 beta-lactamase in complex with a boronic acid inhibitor (sefb4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-06
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	41.365, 61.665, 89.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.850
R-factor	0.165 *
Rwork	0.165
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1btl
RMSD bond length	0.009
RMSD bond angle	22.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.064	0.121
Number of reflections	20097	1959 *
<I/σ(I)>	25.99	14.2
Completeness [%]	99.9	99.6
Redundancy	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8	295	sodium-potassium phosphate buffer, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	sodium phosphate	1.5 (M)	pH8.0
2	1	1	transition-state analogs	2.5 (mM)