27RQ

Crystal structure of the de novo designed miniprotein binder against PDL1, Gpx41.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2026-05-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.980090
Spacegroup name	P 43 21 2
Unit cell lengths	44.979, 44.979, 157.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.250 - 1.750
R-factor	0.172
Rwork	0.170
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.478
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.980	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.106	1.348
Rmeas	0.108	1.411
Rpim	0.021	0.384
Number of reflections	17283	923
<I/σ(I)>	23.2	2
Completeness [%]	100.0	100
Redundancy	24.7	12.4
CC(1/2)	1.000	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	294	0.2M Sodium fluoride, 0.1M BIS-TRIS propane pH-6.5, 20% w/v Polyethylene glycol 3350