4QLP

Atomic structure of tuberculosis necrotizing toxin (TNT) complexed with its immunity factor IFT

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	2014-04-09
Detector	ADSC QUANTUM 270r
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	70.618, 86.295, 62.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.598 - 1.100
R-factor	0.1287
Rwork	0.129
R-free	0.14300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o6g
RMSD bond length	0.010
RMSD bond angle	1.402
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1696))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	1.240	1.140
High resolution limit [Å]	1.100	1.180	1.100
Number of reflections	141169
<I/σ(I)>	29.5	9.88	4.52
Completeness [%]	90.8	95.4	55.5
Redundancy	12.6	12.1	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	0.2 M ammonium formate, 24% (w/v) PEG 3,350, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	0.2 M ammonium formate, 24% (w/v) PEG 3,350, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K