5E10

Crystal Structure of PASTA Domains 1 and 2 of Mycobacterium tuberculosis Protein Kinase B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	C 1 2 1
Unit cell lengths	80.721, 43.163, 43.749
Unit cell angles	90.00, 106.28, 90.00

Refinement procedure

Resolution	41.995 - 1.801
R-factor	0.1712
Rwork	0.169
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.212
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.995	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.090	0.044	0.571
Total number of observations	52681
Number of reflections	13502
<I/σ(I)>	7.3
Completeness [%]	100.0	99.9	100
Redundancy	3.9	3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M CHES pH 9.5, 30% isopropanol, 30% PEG 3350