8VM1

Structural Elucidation of the Mesothelin Mucin16 CA125 Interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	58.203, 73.237, 75.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.420 - 2.650
R-factor	0.25049
Rwork	0.248
R-free	0.29849
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.551
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.066	0.048	0.628
Rmeas	0.074	0.055	0.691
Rpim	0.034	0.026	0.283
Total number of observations	52276
Number of reflections	9868	547	480
<I/σ(I)>	20.9
Completeness [%]	99.0	95.8	100
Redundancy	5.3	4.2	5.8
CC(1/2)	0.992	0.997	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Bis-Tris, NH4CL, PEG3350