6V1D

Crystal structure of human trefoil factor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	P 1 21 1
Unit cell lengths	44.928, 41.905, 45.831
Unit cell angles	90.00, 115.57, 90.00

Refinement procedure

Resolution	41.344 - 2.400
R-factor	0.1957
Rwork	0.194
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2psp
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.344	41.340	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.266	0.099	0.983
Rmeas	0.317	0.118	1.167
Rpim	0.171	0.063	0.623
Total number of observations		362	2067
Number of reflections	6054	126	611
<I/σ(I)>	2.7	4.6	1
Completeness [%]	98.6	98.2	97.3
Redundancy	3.3	2.9	3.4
CC(1/2)	0.958	0.991	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	1 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.5