2Q7D

Crystal Structure of Human Inositol 1,3,4-Trisphosphate 5/6-kinase (ITPK1) in complex with AMPPNP and Mn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Spacegroup name	P 21 21 21
Unit cell lengths	63.157, 94.607, 130.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.19593
Rwork	0.194
R-free	0.23594
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Selenomethionine derivative partially refined structure
RMSD bond length	0.013
RMSD bond angle	1.564
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.047	0.510
Number of reflections	95421
<I/σ(I)>	24.1	2.3
Completeness [%]	91.8
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	0.1M Na Citrate, 0.2M K/Na Tartrate, 2M (NH4)2SO4, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K