4DE2

CTX-M-9 class A beta-lactamase complexed with compound 12

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	45.125, 106.922, 47.481
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.1561
Rwork	0.154
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g35
RMSD bond length	0.007
RMSD bond angle	1.149
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	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.070	0.050	0.539
Number of reflections	86200
<I/σ(I)>	14.8
Completeness [%]	99.7	99.6	95.2
Redundancy	3.7	3.7	3.2

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