4DDS

CTX-M-9 class A beta-lactamase complexed with compound 11

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	45.245, 106.941, 47.681
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	25.260 - 1.360
R-factor	0.1579
Rwork	0.156
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g35
RMSD bond length	0.011
RMSD bond angle	1.380
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	1.380
High resolution limit [Å]	1.360	3.690	1.360
Rmerge	0.056	0.032	0.552
Number of reflections	87996
<I/σ(I)>	18.2
Completeness [%]	92.5	98.4	78.2
Redundancy	3.7	3.8	3.4

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