1YM1

X-ray crystallographic structure of CTX-M-9 beta-lactamase complexed with a boronic acid inhibitor (SM2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-17
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	45.120, 106.717, 47.718
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	10.000 - 1.120
R-factor	0.107
Rwork	0.107
R-free	0.14000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ylj
RMSD bond length	0.006
RMSD bond angle	0.022
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.160
High resolution limit [Å]	1.120	1.120
Rmerge	0.054	0.287
Number of reflections	143714
<I/σ(I)>	22.9	1.92
Completeness [%]	85.1	23.1
Redundancy	9.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.8	293	potassium phosphate, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 8.80