5G3Z

Crystal structure of adenylate kinase ancestor 3 with Zn, Mg and Ap5A bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-13
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	66.617, 77.435, 38.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.500 - 1.890
R-factor	0.17862
Rwork	0.175
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p3j
RMSD bond length	0.018
RMSD bond angle	2.057
Data reduction software	xia2 (MOSFLM)
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.430	1.940
High resolution limit [Å]	1.890	1.890
Rmerge	0.180	1.300
Number of reflections	16553
<I/σ(I)>	8.6	2.1
Completeness [%]	100.0	100
Redundancy	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.5 UL OF PROTEIN MIXTURE (20 MG/ML ADK ANCESTOR 3 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 (1.6 M SODIUM CITRATE TRIBASIC DEHYDRATE PH 6.5). CRYSTALS WERE GROWN BY SITTING DROP METHOD AT 18C.