9S02

PYCR1 in complex with 3-(2-thiazolyl)propionic acid

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	2023-11-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	163.674, 88.042, 116.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.110 - 1.650
R-factor	0.1741
Rwork	0.174
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.012
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.110	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.074	1.980
Rmeas	0.077	2.000
Number of reflections	202193	32339
<I/σ(I)>	19.84	1.46
Completeness [%]	100.0	99.8
Redundancy	13.7	13.8
CC(1/2)	1.000	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	Based on Morpheus 2.34 condition (Molecular Dimension), containing 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic, 0.02 M potassium sodium tartrate, 0.02 M sodium oxamate, 0.1 M Tris (base), BICINE pH 8.5, 20% ethylene glycol, 10% PEG 8000, and supplemented with 10% ethylene glycol for cryoprotection.