6XHF

Structure of Phenylalanyl-5'-O-adenosine phosphoramidate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	100.102, 32.500, 72.945
Unit cell angles	90.00, 90.42, 90.00

Refinement procedure

Resolution	30.930 - 1.450
R-factor	0.1965
Rwork	0.195
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	One molecule from PDB ID 1AFK
RMSD bond length	0.005
RMSD bond angle	1.668
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.077	0.043	1.718
Rmeas	0.083	0.046	1.937
Rpim	0.031	0.017	0.869
Total number of observations	271958
Number of reflections	41463	4379	3803
<I/σ(I)>	9.2
Completeness [%]	98.0	99.6	90.5
Redundancy	6.6	7.1	4.1
CC(1/2)		0.999	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	PROTEIN WAS CRYSTALLIZED FROM 25% PEG 3350, 20 MM SODIUM CITRATE, PH 5.5 Phenylalanyl-O5'-adenosine phosphoramidate was soaked into the crystals using a stock solution of 100 mM, to achieve ~35 mM in the soaking solution