7FGQ

Crystal structure of Thymidylate kinase with TMP and its low-resolution (SAXS) solution structure from Brugia malayi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97840
Spacegroup name	P 41 21 2
Unit cell lengths	58.670, 58.670, 119.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.881 - 1.910
R-factor	0.221
Rwork	0.220
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e9c
RMSD bond length	0.008
RMSD bond angle	1.080
Data reduction software	iMOSFLM (7.0.072)
Data scaling software	Aimless (7.0.072)
Phasing software	PHENIX (2.8.2)
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.881	8.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.092	1.107
Rmeas	0.101
Rpim	0.040	0.504
Number of reflections	16977	16977
<I/σ(I)>	2.2	2.2
Completeness [%]	100.0	100
Redundancy	11.2	10.7
CC(1/2)	0.999	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	300	Diammonium tartrate, Bis-Tris pH 6.0