5XLL

Dimer form of M. tuberculosis PknI sensor domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97915
Spacegroup name	I 2 3
Unit cell lengths	136.014, 136.014, 136.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.088 - 2.201
R-factor	0.2269
Rwork	0.224
R-free	0.25660
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.253
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.093	0.824
Rmeas	0.030
Rpim		0.258
Number of reflections	21387	1450
<I/σ(I)>	55.1	4.2
Completeness [%]	100.0	100
Redundancy	10.8	11.2
CC(1/2)		0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.1 M sodium malonate, 0.1M HEPES, 0.5% v/v Jeffamine ED-2001, pH 7.0