9S01

PYCR1 in complex with L-tartrate

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	164.196, 88.109, 116.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.210 - 1.650
R-factor	0.1827
Rwork	0.182
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.672
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]	37.210	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.060	2.000
Rmeas	0.060	2.100
Number of reflections	201497	32213
<I/σ(I)>	22.86	1.45
Completeness [%]	99.9	99.7
Redundancy	13.6	13.8
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	Based on Morpheus 2.34 condition (Molecular Dimensions), 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.