6C6B

Co-crystal structure of adenylyl-sulfate kinase from Cryptococcus neoformans bound to ADP

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	2017-11-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 31
Unit cell lengths	86.330, 86.330, 160.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.662 - 2.000
R-factor	0.2252
Rwork	0.224
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b8v
RMSD bond length	0.008
RMSD bond angle	0.976
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2499)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.662	30.662	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.058	0.034	0.575
Rmeas	0.067	0.039	0.667
Total number of observations	347491
Number of reflections	90486	999	6771
<I/σ(I)>	14.5	33.73	2.25
Completeness [%]	99.9	98	99.9
Redundancy	3.84	3.663	3.855
CC(1/2)	0.998	0.997	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	18.6 mg/mL CrneC.00830.a.B1, PS38292 with JCSG+ A8 (0.2 M ammonium formate, 20% w/v PEG3350, 5 mM magnesium chloride, 5 mM ADP), cryoprotectant: 20% ethylene glycol, 5 mM magnesium chloride, 5 mM ADP, tray 295929, puck gmh8-1