6WHP

Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A

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	2017-08-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	129.500, 129.500, 160.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.980 - 2.250
R-factor	0.1847
Rwork	0.181
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	top 10 hits from hhpred search: 3MES_B 3FEG_A 5FTG_A 3C5I_D 4DA5_A 1NW1_A 2QG7_D 4R78_A 3DXQ_A 2PPQ_A
RMSD bond length	0.007
RMSD bond angle	0.832
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.18rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.048	0.017	0.560
Rmeas	0.052	0.018	0.608
Number of reflections	23840	277	1768
<I/σ(I)>	24.84	70.62	3.27
Completeness [%]	96.6	87.7	98.2
Redundancy	6.429	5.827	6.402
CC(1/2)	1.000	1.000	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Microlytic/Anatrace MCSG-1 screen, condition D7: 100mM sodium citrate tribasic / citric acid pH 5.5, 20% (w/V) PEG 3350: CrneC.00459.a.B2.PW38290 at 21.6mg/ml: cryo: 20% EG: tray: 293589d7, puck hek5-8