4DDY

CTX-M-9 class A beta-lactamase complexed with compound 10

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	45.014, 107.105, 47.509
Unit cell angles	90.00, 102.11, 90.00

Refinement procedure

Resolution	50.000 - 1.360
R-factor	0.1725
Rwork	0.171
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g35
RMSD bond length	0.015
RMSD bond angle	1.656
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	0.060	0.046	0.517
Number of reflections	92455
<I/σ(I)>	17.9
Completeness [%]	98.9	98.8	92.7
Redundancy	3.7	3.7	3.1

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