4DQ8

Crystal structure of acetate kinase AckA from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	55.500, 87.170, 176.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.320 - 2.250
R-factor	0.2131
Rwork	0.211
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p4i
RMSD bond length	0.010
RMSD bond angle	1.318
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.054	0.019	0.463
Number of reflections	41517	521	3008
<I/σ(I)>	18.99	44.36	3.23
Completeness [%]	99.7	92	99.4
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	289	MymaA.00640.a.A1 PW29994 at 14.2 mg/mL against PACT C10 focus screen, 0.2 M MgCl2, 0.1 M Hepes, 18% PEG 6000 with 20% ethylene glycol as cryo-protectant, crystal tracking ID 220845f4, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 289K