4DF6

Crystal Structure of the inhibitor NXL104 Covalent Adduct with TB B-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	49.960, 68.004, 75.705
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.260 - 2.290
R-factor	0.17734
Rwork	0.173
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.631
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.262
High resolution limit [Å]	2.290	2.290
Number of reflections	11647
Completeness [%]	96.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.1	283	0.1 M HEPES, 2 M ammonium phosphate monobasic, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 283K