9PFM

Crystal structure of human 15-PGDH in complex with small molecule compound 8b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	273
Detector technology	PIXEL
Collection date	2023-02-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98012
Spacegroup name	P 61 2 2
Unit cell lengths	82.710, 82.710, 161.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.500 - 1.880
R-factor	0.1816
Rwork	0.179
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.805
Data reduction software	XDS (v6.2.5)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (v2.8.3)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.503	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.162	3.158
Rmeas	0.169	3.309
Number of reflections	27452	1974
<I/σ(I)>	15.7	1.3
Completeness [%]	99.9	99.9
Redundancy	21.5	21.4
CC(1/2)	0.999	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	60% v/v Tascimate, pH 7.0