4DE3

CTX-M-9 class A beta-lactamase complexed with compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-21
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	45.174, 107.188, 47.487
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	50.000 - 1.440
R-factor	0.165
Rwork	0.163
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g35
RMSD bond length	0.013
RMSD bond angle	1.555
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.440	3.910	1.440
Rmerge	0.063	0.048	0.434
Number of reflections	75901
<I/σ(I)>	12.9
Completeness [%]	95.0	96.1	83.7
Redundancy	2.5	2.5	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	Potassium Phosphate, pH 8.5, vapor diffusion, hanging drop, temperature 292K