37AS

Crystal structure of an adenylate kinase from Leishmania major (C2221 form, ADP and AMP bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-06-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	61.500, 64.529, 241.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.520 - 1.910
R-factor	0.1878
Rwork	0.186
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_6116: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.103	1.894
Rmeas	0.107	1.965
Rpim	0.029	0.521
Total number of observations	508686	35405
Number of reflections	37882	2521
<I/σ(I)>	14.3	1.5
Completeness [%]	100.0
Redundancy	13.4	14
CC(1/2)	0.999	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus E9: 20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM Tris/BICINE, pH 8.5, 30 mM Diethylene glycol, 30 mM Triethyleneglycol, 30 mM Tetraethylene glycol and 30 mM Pentaethylene glycol, LemaA.00628.a.B2.PW39538 at 20.6 mg/mL. plate 21073 A2 drop 1, Soak in 5 mM AMP in crystallant, ADP and AMP bound, Puck: PSL-1710, Cryo: direct