9QSM

small molecule inhibitor in complex with PD-L1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	67.521, 74.996, 74.614
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	47.620 - 1.750
Rwork	0.244
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.185
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.620	47.620	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.040	0.024	0.955
Rmeas	0.056	0.033	1.299
Rpim	0.038	0.023	0.875
Number of reflections	73948	549	4061
<I/σ(I)>	13.4	46.9	1.2
Completeness [%]	99.0	96.3	98.7
Redundancy	3.4	3.4	3.2
CC(1/2)	0.999	0.999	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1MBis-Tris 6.520% w/v PEG 5000 MME