4WRE

Crystal Structure of Surfactant Protein-A DEDN Mutant (E171D/P175E/R197N/K203D) Complexed with Inositol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	66.730, 66.730, 165.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.592 - 1.751
R-factor	0.1911
Rwork	0.188
R-free	0.22160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB code 4WRC
RMSD bond length	0.016
RMSD bond angle	1.022
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.000	15.000	1.810
High resolution limit [Å]	1.750	3.750	1.750
Rmerge	0.083	0.052	0.345
Total number of observations	72216
Number of reflections	14452
<I/σ(I)>	27.4
Completeness [%]	98.4	95.9	90.6
Redundancy	5	5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	DEDN (17 mg/ml) crystallized in hanging drops from a reservoir solution of 0.2 M calcium chloride and 14% (w/v) PEG 3,350. Before freezing, crystals were soaked in reservoir solution supplemented with 1.5 M 1,6-hexanediol as a cryoprotectant with 2% (w/v) inositol for 30 minutes