8DTC

Crystal Structure of Glucokinase with bound glucose from Acanthamoeba castellanii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-01
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	114.990, 52.790, 118.350
Unit cell angles	90.00, 118.62, 90.00

Refinement procedure

Resolution	39.380 - 2.250
R-factor	0.1705
Rwork	0.169
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.380	39.380	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.080	0.030	0.522
Rmeas	0.093	0.035	0.618
Total number of observations	222043
Number of reflections	59214	676	4410
<I/σ(I)>	12.35	34.15	2.29
Completeness [%]	98.7	90.5	99.5
Redundancy	3.75	3.506	3.395
CC(1/2)	0.997	0.998	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	AccaA.19900.a.Q2.PS38640 at 25.33 mg/mL was mixed 1:1 (0.2 uL protein and 0.2 uL precipitant) with 0.1 M MES: NaOH, pH 6.5, 1.6 M Magnesium Sulfate (MCSG-1 E5). [Barcode: 321398e5] [pin: bzu2-8] [cryo: 20% Ethylene glycol]