6B8V

Crystal structure of adenylyl-sulfate kinase from Cryptococcus neoformans

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	2017-08-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 31 1 2
Unit cell lengths	87.680, 87.680, 173.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.840 - 2.550
R-factor	0.1881
Rwork	0.184
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pey
RMSD bond length	0.007
RMSD bond angle	0.832
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_2499: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.840	43.840	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.094	0.041	0.560
Rmeas	0.099	0.044	0.595
Total number of observations	222005
Number of reflections	25257	310	1862
<I/σ(I)>	14.76	33.75	3.94
Completeness [%]	99.8	94.2	100
Redundancy	8.79	7.348	8.844
CC(1/2)	0.999	0.999	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	18.6 mg/mL PS38292 against Morpheus A11: 10% w/v PEG4000, 20% v/v glycerol, 0.03 M magnesium chloride, 0.03 M calcium chloride, 0.1 M bicine/Trizma base, pH 8.5, cryoprotection: direct, CrneC.00830.a.B1, tray 293001, puck ltv3-1