5XAL

Y99F mutant of Thermus thermophilus HB8 thymidylate kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	46.879, 47.560, 151.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 1.840
R-factor	0.22245
Rwork	0.220
R-free	0.26798
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.689
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	47.560
High resolution limit [Å]	1.840
Rmerge	0.101
Number of reflections	30239
<I/σ(I)>	14.5
Completeness [%]	99.8
Redundancy	10.6
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	0.1M Magnesium formate dehydrate, 20% PEG 3350