3T8S

Apo and InsP3-bound Crystal Structures of the Ligand-Binding Domain of an InsP3 Receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	159.829, 84.877, 95.090
Unit cell angles	90.00, 116.92, 90.00

Refinement procedure

Resolution	41.450 - 3.770
R-factor	0.27805
Rwork	0.277
R-free	0.29165
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1N4K 1xzz
RMSD bond length	0.009
RMSD bond angle	1.170
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.880
High resolution limit [Å]	3.750	8.070	3.750
Rmerge	0.096	0.038	0.783
Number of reflections	11512
<I/σ(I)>	6.4
Completeness [%]	99.9	99.6	99.6
Redundancy	3.8	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	100 mM 2-(N-morpholino)ethanesulfonic acid, 4.5% PEG 3350, 0.1 M sodium formate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 295K