8R3W

Crystal structure of a homospecific CR57 diabody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	64.780, 65.000, 122.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.530 - 2.380
R-factor	0.1925
Rwork	0.191
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.502
Data reduction software	xia2 (3.10.0)
Data scaling software	xia2 (3.10.0)
Phasing software	PHENIX (1.19rc6-4061)
Refinement software	PHENIX (1.19rc6-4061)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.240	2.420
High resolution limit [Å]	2.380	2.380
Rmerge	0.225	1.344
Rpim	0.068	0.498
Number of reflections	21408	1066
<I/σ(I)>	9.5	1.7
Completeness [%]	100.0
Redundancy	11.7	7.9
CC(1/2)	0.994	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M magnesium chloride, 0.1M bis-Tris pH 5.5, 25% w/v polyethylene glycol 3350