6Q91

Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide

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	73.323, 114.959, 120.918
Unit cell angles	90.00, 100.79, 90.00

Refinement procedure

Resolution	82.740 - 2.400
R-factor	0.2193
Rwork	0.216
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wuu
RMSD bond length	0.009
RMSD bond angle	1.772
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]	82.740	82.610	2.390
High resolution limit [Å]	2.270	7.160	2.270
Rmerge	0.111	0.033	1.393
Rmeas	0.131	0.040	1.648
Rpim	0.070	0.021	0.873
Number of reflections	91197	2948	13367
<I/σ(I)>	4.7
Completeness [%]	99.6	99.2	99.9
Redundancy	3.4	3.4	3.5
CC(1/2)	0.996	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MOPS/sodium HEPES, 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 actetate, sodium citrate tribasic dihydrate, sodium oxamate, potassium sodium tartrate tetrahydrate