5XU6

Crystal structure of inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IPK1) from Cryptococcus neoformans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97929
Spacegroup name	I 1 2 1
Unit cell lengths	95.810, 59.740, 379.674
Unit cell angles	90.00, 96.36, 90.00

Refinement procedure

Resolution	37.370 - 2.350
R-factor	0.2358
Rwork	0.234
R-free	0.26700
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.059
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.31)
Phasing software	SOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.610	50.610	2.390
High resolution limit [Å]	2.350	12.660	2.350
Rmerge	0.135	0.084	0.624
Rmeas	0.159	0.104	0.733
Rpim	0.082	0.060	0.377
Total number of observations	322811	1150	16876
Number of reflections	88651
<I/σ(I)>	5.7	9.8	1.6
Completeness [%]	98.9	73.6	99
Redundancy	3.6	2.5	3.7
CC(1/2)	0.985	0.975	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	0.1 M MES pH 6.0, 2.2 M ammonium sulfate, 50 mM TCEP