37AP

Crystal structure of an adenylate kinase from Leishmania major (P61 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	P 61
Unit cell lengths	99.700, 99.700, 45.326
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.850 - 1.820
R-factor	0.1581
Rwork	0.156
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.849
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]	49.850	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.136	2.223
Rmeas	0.139	2.278
Rpim	0.031	0.500
Total number of observations	473739	28184
Number of reflections	23265	1359
<I/σ(I)>	17.5	1.7
Completeness [%]	100.0
Redundancy	20.4	20.7
CC(1/2)	0.999	0.672

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-1711, Cryo: direct