3R9P

Crystal structure of AckA from Mycobacterium paratuberculosis ATCC BAA-968 / K-10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	83.254, 99.507, 103.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.17275
Rwork	0.171
R-free	0.20173
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.209
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.081	0.026	0.443
Number of reflections	68749
<I/σ(I)>	11.4
Completeness [%]	100.0	99.6	100
Redundancy	6.5	6.3	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	0.1 MIB buffer, 25% PEG 1500, Cryo 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K