1NYY

Crystal Structure of the complex between M182T mutant of TEM-1 and 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	2001-12-19
Detector	MARRESEARCH
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	41.498, 61.953, 89.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.000 - 1.900
Rwork	0.194
R-free	0.23200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jwp
RMSD bond length	0.009
RMSD bond angle	21.500 *
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]	17.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.087	0.329
Total number of observations	97325 *
Number of reflections	18289	1834 *
<I/σ(I)>	16	3.4
Completeness [%]	97.1	99.1
Redundancy	5.3	4.6

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