1NXY

Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)

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	2001-11-04
Detector	MARRESEARCH
Wavelength(s)	0.98012
Spacegroup name	P 21 21 21
Unit cell lengths	73.625, 34.560, 105.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.600
Rwork	0.172
R-free	0.19800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jwp
RMSD bond length	0.009
RMSD bond angle	1.520 *
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]	15.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.053	0.241
Total number of observations	220946 *
Number of reflections	36330	3568 *
<I/σ(I)>	29.8	7.2
Completeness [%]	99.8	99.5
Redundancy	6.1	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.3	295	sodium-potassium buffer, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	3-5 (mg/ml)
2	1	drop	boronic acid inhibitor	2.5-3.0 (mM)
3	1	drop	sodium potassium phosphate	0.65-0.70 (M)	pH8.3
4	1	reservoir	potassium phosphate	1.4 (M)	pH8.3