5G41

Crystal structure of adenylate kinase ancestor 4 with Zn, Mg and Ap5A bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-29
Detector	ADSC CCD
Spacegroup name	P 43 21 2
Unit cell lengths	73.999, 73.999, 100.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.650 - 1.540
R-factor	0.15462
Rwork	0.154
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p3j
RMSD bond length	0.013
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.650	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.060	1.120
Number of reflections	37185
<I/σ(I)>	23.8	2
Completeness [%]	88.1	97.1
Redundancy	13.1	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.5 UL OF PROTEIN MIXTURE (20 MG/ML ADK ANCESTOR 4 AND 10 MM MGAP5A IN 40 MM MOPS PH 7.0, 50 MM NACL, 2 MM TCEP) WAS MIXED WITH 0.5 UL OF MOTHER LIQUOR (100 MM SODIUM ACETATE PH 4.6, 50 MM MGCL2, 2M AMMONIUM SULFATE). CRYSTALS WERE GROWN BY SITTING DROP METHOD AT 18C.