8TD1

Structure of PYCR1 complexed with 3-(6-Oxa-9-azaspiro(4.5)decane-9-carbonyl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.677, 180.247, 87.584
Unit cell angles	90.00, 106.62, 90.00

Refinement procedure

Resolution	91.410 - 1.880
R-factor	0.183
Rwork	0.182
R-free	0.20520
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.410	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.077	1.896
Rmeas	0.087	2.152
Rpim	0.040	0.994
Total number of observations	602723	28771
Number of reflections	131474	6533
<I/σ(I)>	12.1	0.8
Completeness [%]	98.8
Redundancy	4.6	4.4
CC(1/2)	0.998	0.254

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 400 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 3-(6-Oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 3-(6-Oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid