4IZ9

Crystal structure of an acetate kinase from Mycobacterium avium bound to an unknown acid-ApCpp conjugate and manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	95.770, 95.770, 141.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.390 - 1.980
R-factor	0.1741
Rwork	0.172
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p4i
RMSD bond length	0.010
RMSD bond angle	1.429
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.260
High resolution limit [Å]	1.980	9.840	1.980
Rmerge	0.116	0.039	0.524
Number of reflections	44007	393	2489
<I/σ(I)>	17.92	45.74	6.34
Completeness [%]	99.7	85.4	100
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MyavA.00640.a.A1 PS00663 at 20 mg/mL with 2 mM ApCpp and 2 mM MnCl2 against PACT screen condition A4, 0.1 M SPG buffer pH 7.0, 25% PEG 3350 and 15% ethylene glycol as cryo-protectant, crystal tracking ID 236958a4, unique puck ID lqa0-2, VAPOR DIFFUSION, SITTING DROP, temperature 289K