6Q90

Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea

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	73.550, 114.510, 120.810
Unit cell angles	90.00, 100.33, 90.00

Refinement procedure

Resolution	67.410 - 2.400
R-factor	0.223
Rwork	0.220
R-free	0.27660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wuu
RMSD bond length	0.008
RMSD bond angle	1.649
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.410	67.410	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.069	0.021	1.061
Rmeas	0.082	0.025	1.273
Rpim	0.044	0.013	0.696
Total number of observations	398892
Number of reflections	117782	1334	8683
<I/σ(I)>	10.6
Completeness [%]	99.8	97	99.7
Redundancy	3.4	3.5	3.2
CC(1/2)	0.999	0.999	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MOPS/sodium HEPES, pH 7-7.5; 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, potassium sodium tartrate tetrahydrate