6UDE

Crystal structure of Glycerol kinase from Elizabethkingia anophelis NUHP1 in complex with ADP and glycerol

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	2019-08-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	57.730, 185.930, 103.460
Unit cell angles	90.00, 105.78, 90.00

Refinement procedure

Resolution	35.730 - 1.950
R-factor	0.1654
Rwork	0.165
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	two domains from PDB entry 3ezw chain D as per MoRDa
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.059	0.023	0.597
Rmeas	0.069	0.027	0.713
Number of reflections	151883	1716	11246
<I/σ(I)>	14.13	37.74	1.97
Completeness [%]	99.7	97.7	99.8
Redundancy	3.733	3.6	3.374
CC(1/2)	0.998	0.998	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Optimization screen around condition MCSG1-H10, well A4: 100mM HEPES / NaOH pH 7.48, 23.6% PEG 3350: ElanA.00232.a.B1.PW38276 at 20.5mg/ml, 3mM MgCl2 / ADP: additional overnight soak with fresh 4mM MgCl2 / ADP: cryo: 20% EG in soak solution: tray 309736a4: puck pzi3-5.