5E0Y

Crystal Structure of PASTA Domain 4 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	2009-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.2824
Spacegroup name	P 65 2 2
Unit cell lengths	41.658, 41.658, 122.517
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.608 - 2.001
R-factor	0.2201
Rwork	0.215
R-free	0.26390
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.908
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.097	0.080	0.362
Total number of observations	67586
Number of reflections	4409
<I/σ(I)>	21.4
Completeness [%]	92.4	99.7	44.3
Redundancy	15.3	16.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.2 M zinc acetate, 0.1 M imidazole pH 8, and 20% PEG 3000