8RMX

Transglutaminase 3 in complex with DH patient-derived Fab DH63-A02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	I 1 2 1
Unit cell lengths	93.031, 264.004, 148.700
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	132.000 - 2.803
Rwork	0.205
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.152
Data reduction software	DIALS
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	132.002	132.000	2.860
High resolution limit [Å]	2.800	14.570	2.800
Rmerge	0.176	0.051	2.831
Rmeas	0.207	0.060	3.336
Rpim	0.108	0.032	1.747
Number of reflections	83425	623	4064
<I/σ(I)>	5.1
Completeness [%]	99.3
Redundancy	7.1	6.3	7.1
CC(1/2)	0.994	0.987	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	0.15 M phosphate-citrate pH 5.0, 40% ethanol and 5% PEG 400