8RGJ

Structure of maize adenosine kinase 2 (ADK2) in complex with AMP-PCP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98011
Spacegroup name	P 4 21 2
Unit cell lengths	135.850, 135.850, 78.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.060 - 2.359
R-factor	0.2609
Rwork	0.260
R-free	0.27790
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	FFT
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	96.060	96.060	2.506
High resolution limit [Å]	2.359	7.631	2.359
Rmerge	0.314	0.055	2.856
Rmeas	0.320	0.056	2.911
Rpim	0.063	0.012	0.559
Total number of observations	535990	23756	28034
Number of reflections	20930	1047	1046
<I/σ(I)>	12.42	43.69	1.48
Completeness [%]	93.7	99.8	78.9
Completeness (spherical) [%]	67.7	99.8	20.8
Completeness (ellipsoidal) [%]	93.7	99.8	78.9
Redundancy	25.61	22.69	26.8
CC(1/2)	0.997	0.999	0.511
Anomalous completeness (spherical)	66.3	99.9	19.6
Anomalous completeness	93.4	99.9	79.4
Anomalous redundancy	13.8	13.9	14.4
CC(ano)	-0.116	-0.527	0.006
|DANO|/σ(DANO)	0.8	0.6	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.358 Å	1.000, 1.000, 1.000
2.358 Å	0.000, 0.000, 0.000
3.309 Å	0.000, 0.000, 0.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	Ammonium sulfate/Sodium fluoride/Sodium acetate