1NYM

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

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	2001-08-06
Detector	MARRESEARCH
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	41.344, 61.659, 89.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.200
Rwork	0.106
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jwp
RMSD bond length	0.007
RMSD bond angle	1.460 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.050	0.289
Total number of observations	421106 *
Number of reflections	71168	6965 *
<I/σ(I)>	30.3	4.1
Completeness [%]	99.0	98
Redundancy	5.9	4.5

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 295K

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