6Q3X

Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclohexane-1,4'-quinazolin]-5'(6'H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	F 2 2 2
Unit cell lengths	107.730, 151.680, 230.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.840 - 2.100
R-factor	0.1928
Rwork	0.191
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gr2
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.840	57.870	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmeas	0.087	0.047	0.826
Rpim	0.034	0.019	0.451
Total number of observations	421459
Number of reflections	73959	4310	1903
<I/σ(I)>	11.5	31.7	0.9
Completeness [%]	89.4	99.4	46.1
Redundancy	5.7	6.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.02M Sodium formate; 0.02M Ammonium acetate; 0.02M Sodium citrate tribasic dihydrate; 0.02M Sodium potassium tartrate tetrahydrate; 0.02M Sodium oxamate 0.1 M pH 7.5, Sodium HEPES; MOPS (acid) pH 7.5 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350