6QJE

Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	73.703, 114.873, 121.044
Unit cell angles	90.00, 100.56, 90.00

Refinement procedure

Resolution	82.646 - 2.400
R-factor	0.2196
Rwork	0.217
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wuu
RMSD bond length	0.004
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.650	82.650	2.150
High resolution limit [Å]	2.400	6.440	2.040
Rmerge	0.092	0.026	1.900
Rmeas	0.110	0.031	2.256
Rpim	0.059	0.017	1.206
Number of reflections	126441	4082	18416
<I/σ(I)>	7.5
Completeness [%]	99.7	99	99.8
Redundancy	3.5	3.3	3.4
CC(1/2)	0.998	0.999	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MOPS/sodium HEPES pH 7.0-7.5, 40-50 % Morpheus Precipitant Mix 4 (50% mix = 12.5% MPD, 12.5% PEG1000, 12.5% PEG3350), 0.1 M Morpheus Carboxylic acids mix (0.02M each of:sodium formate, ammonium acetate, sodium citrate tribasic dehydrate, sodium potassium tartrate tetrahydrate and sodium oxamate).