4UXI

Leishmania major Thymidine Kinase in complex with thymidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-01
Detector	ADSC QUANTUM 315
Spacegroup name	P 65 2 2
Unit cell lengths	121.149, 121.149, 116.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	104.920 - 2.740
R-factor	0.28353
Rwork	0.282
R-free	0.31039
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.292
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]	52.460	2.880
High resolution limit [Å]	2.740	2.740
Rmerge	0.110	1.170
Number of reflections	13223
<I/σ(I)>	17.3	2.9
Completeness [%]	96.3	100
Redundancy	20.5	20.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.4		1.4 M NA/K PO4 PH 5.4, 1 MM DTHD, 1 MM APPNHP, 3 MM MGCL2