4LV7

Crystal structure of inositol 1,3,4,5,6-pentakisphosphate 2-kinase E82C/S142C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2012-12-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1
Unit cell lengths	59.763, 59.353, 82.232
Unit cell angles	83.01, 89.92, 63.41

Refinement procedure

Resolution	34.548 - 2.600
R-factor	0.2287
Rwork	0.224
R-free	0.29430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xam
RMSD bond length	0.022
RMSD bond angle	1.320
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.6.3_473)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.100	0.044	0.315
Number of reflections	32955
<I/σ(I)>	7
Completeness [%]	95.2	98.9	69.4
Redundancy	3.9	3.9	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.08M MES, 19.85% PEG3000, 0.17M NaCl, 2.35% benzamidine HCl, Protein: 5mg/mL, pH 6.5, VAPOR DIFFUSION, temperature 293K