6Q8Z

Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide

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	73.624, 114.393, 120.853
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	52.737 - 2.400
R-factor	0.2431
Rwork	0.241
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wuu
RMSD bond length	0.017
RMSD bond angle	1.697
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.410	82.410	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.047	0.016	0.877
Rmeas	0.056	0.019	1.049
Rpim	0.030	0.010	0.569
Total number of observations	600183
Number of reflections	178777	2069	13166
<I/σ(I)>	11.5
Completeness [%]	100.0	99.5	99.9
Redundancy	3.4	3.5	3.2
CC(1/2)	0.999	0.999	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M MOPS/sodium HEPES pH7-7.5, 40-50% Morpheus precipitant mix 4 (50% mix = 12.5% MPD, 12.5% PEG1000, 12.5% PEG3350), 0.1M Morpheus carboxylic acids mix (0.02M each of: sodium formate, ammonium acetate, sodium citrate tribasic dihydrate, sodium oxamate and potassium sodium tartrate tetrahydrate