1JWZ

Crystal structure of TEM-64 beta-lactamase in complex with a boronic acid inhibitor (105)

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	2001-07-05
Detector	MARRESEARCH
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	72.002, 34.546, 105.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.800
R-factor	0.168 *
Rwork	0.168
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1btl
RMSD bond length	0.009
RMSD bond angle	1.560 *
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	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.097	0.280
Number of reflections	25031	2445 *
<I/σ(I)>	42.16	4.9
Completeness [%]	99.9	99.9
Redundancy	4.8	4.6

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)