6VAN

Crystal structure of caltubin from the great pond snail

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	48.026, 32.632, 85.955
Unit cell angles	90.00, 105.19, 90.00

Refinement procedure

Resolution	45.950 - 1.330
R-factor	0.1916
Rwork	0.191
R-free	0.22170
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.484
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.13)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.350
High resolution limit [Å]	1.330	3.610	1.330
Rmerge	0.055	0.040	0.643
Rmeas	0.063	0.046	0.742
Rpim	0.031	0.023	0.367
Total number of observations	232691
Number of reflections	58175	3094	2820
<I/σ(I)>	8.6
Completeness [%]	97.8	99.2	95.9
Redundancy	4	3.8	3.9
CC(1/2)		0.997	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	24% PEG 3350, 0.1M Tris pH7.5, 150 mM SrCl2