8RPA

Crystal structure of Zea mays adenosine kinase 3 (ZmADK3) in complex with AP5A

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	2023-03-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98012
Spacegroup name	I 21 21 21
Unit cell lengths	51.049, 117.490, 165.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.950 - 2.261
R-factor	0.21
Rwork	0.208
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.946	47.946	2.537
High resolution limit [Å]	2.261	7.635	2.261
Rmerge	0.263	0.064	1.955
Rmeas	0.275	0.067	2.063
Rpim	0.081	0.020	0.647
Total number of observations	162656	7544	6984
Number of reflections	14056	703	703
<I/σ(I)>	8.55	21.84	1.43
Completeness [%]	89.8	100	68.6
Completeness (spherical) [%]	58.8	100.0	10.2
Completeness (ellipsoidal) [%]	89.8	100.0	68.6
Redundancy	11.57	10.73	9.93
CC(1/2)	0.994	0.997	0.652
Anomalous completeness (spherical)	56.8	100.0	8.9
Anomalous completeness	89.2	100.0	67.3
Anomalous redundancy	6.2	6.5	5.5
CC(ano)	-0.099	-0.486	0.004
|DANO|/σ(DANO)	0.7	0.5	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.124 Å	1.000, 1.000, 1.000
2.534 Å	0.000, 0.000, 0.000
2.260 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	20% PEG8000, 0.5M LiCl, 0.1M Tris-HCl