4UXH

Leishmania major Thymidine Kinase in complex with AP5dT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-13
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 65 2 2
Unit cell lengths	64.149, 64.149, 324.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.550 - 2.400
R-factor	0.19839
Rwork	0.195
R-free	0.25694
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.694
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.120	0.690
Number of reflections	16728
<I/σ(I)>	11	2.7
Completeness [%]	99.9	99.6
Redundancy	8.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		0.1 M TRI-SODIUM CITRATE PH 5.5, 20 % (W/V) PEG 3000, 1 MM AP5DT, 1 MM DTHD, 1 MM APPNHP, 3 MM MGCL2