5G40

Crystal structure of adenylate kinase ancestor 4 with Zn and AMP-ADP 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 QUANTUM 315
Spacegroup name	P 1 21 1
Unit cell lengths	39.046, 70.127, 40.270
Unit cell angles	90.00, 103.78, 90.00

Refinement procedure

Resolution	39.110 - 1.690
R-factor	0.16125
Rwork	0.158
R-free	0.23376
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p3j
RMSD bond length	0.014
RMSD bond angle	1.818
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]	39.110	1.720
High resolution limit [Å]	1.690	1.690
Rmerge	0.040	0.500
Number of reflections	21392
<I/σ(I)>	13.9	2
Completeness [%]	90.2	87.1
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.5 UL OF PROTEIN MIXTURE (20 MG/ML ADK ANCESTOR 4 AND 20 MM MGADP IN 40 MM MOPS PH 7.0, 50 MM NACL, 2 MM TCEP) WAS MIXED WITH 0.5 UL OF MOTHER LIQUOR (0.1 M HEPES PH 7.5, 1.4 M SODIUM CITRATE TRIBASIC DIHYDRATE). CRYSTALS WERE GROWN BY SITTING DROP METHOD AT 18C.