4X6T

M.tuberculosis betalactamase complexed with inhibitor EC19

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	2013-09-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	43.264, 71.417, 84.683
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 1.400
R-factor	0.1679
Rwork	0.166
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hfx
RMSD bond length	0.006
RMSD bond angle	1.283
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	38.500
High resolution limit [Å]	1.400
Number of reflections	50722
<I/σ(I)>	3.05
Completeness [%]	95.4
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	283	0.1M HEPES, pH 7.5, 2M NH4H2PO4 Protein concentration 12 mgs/ml, VAPOR DIFFUSION, HANGING DROP, temperature 283K