5I85

aSMase with zinc and phosphocholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	90
Detector technology	CCD
Collection date	2015-01-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 64 2 2
Unit cell lengths	131.601, 131.601, 188.573
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.175 - 2.500
R-factor	0.1919
Rwork	0.190
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i81
RMSD bond length	0.018
RMSD bond angle	0.885
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2229: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	31.175	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.040	0.822
Number of reflections	34056
<I/σ(I)>	12.6	15.6	0.9
Completeness [%]	99.9	98.3	100
Redundancy	17.3	18.5	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	phosphocholine soaked in well solution containing 1.5 M ammonium sulfate, 0.1 M sodium acetate pH 5.0-5.5, 12% glycerol.