9PFL

Crystal structure of human 15-PGDH in complex with small molecule compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.180730
Spacegroup name	P 1 21 1
Unit cell lengths	46.695, 107.234, 47.027
Unit cell angles	90.00, 98.56, 90.00

Refinement procedure

Resolution	46.546 - 1.650
Rwork	0.191
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.785
Data reduction software	XDS (v6.2.5)
Data scaling software	Aimless (v1.12.13)
Phasing software	PHASER (v2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.546	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.060	0.408
Rmeas	0.079	0.535
Number of reflections	53999	2682
<I/σ(I)>	10.2	2
Completeness [%]	98.4	99
Redundancy	3.8	4
CC(1/2)	0.997	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M NaI, 0.1M Bis-Tris Propane, pH 6.5, 20% PEG3350