5G3Y

Crystal structure of adenylate kinase ancestor 1 with Zn and 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 21 21 21
Unit cell lengths	46.917, 63.341, 70.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.700 - 1.180
R-factor	0.13234
Rwork	0.132
R-free	0.14992
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p3j
RMSD bond length	0.011
RMSD bond angle	1.650
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]	47.100	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.060	0.450
Number of reflections	67513
<I/σ(I)>	15.8	2
Completeness [%]	96.7	85
Redundancy	6.2	2.7

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 1 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 (100 MM SODIUM ACETATE PH 4.6, 50 MM MGCL2, 2M AMMONIUM SULFATE). CRYSTALS WERE GROWN BY SITTING DROP METHOD AT 18C.