9MDE

Crystal structure of Human Prostaglandin reductase 1 (PTGR1) in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1
Unit cell lengths	67.195, 68.048, 84.274
Unit cell angles	69.81, 86.75, 85.57

Refinement procedure

Resolution	47.660 - 2.000
R-factor	0.1694
Rwork	0.167
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.571
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5493)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.111	0.680
Rmeas	0.133	0.803
Rpim	0.071	0.422
Total number of observations	318724	16144
Number of reflections	91664	4522
<I/σ(I)>	6.2	1.8
Completeness [%]	97.2
Redundancy	3.5	3.6
CC(1/2)	0.981	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley B2: 30% (w/v) PEG 3350, 100 mM Hepes pH 7.5, 400 mM sodium chloride. HosaA.00871.a.A2.PW39298 at 16.1 mg/mL. His tag cleaved with 3C protease. 2mM NADP+ added prior to crystallization, plate 14493 well B2 drop 1 , Puck: PSL1909, Cryo: 50% crystallant + 50% PEG 3350 (37.5% PEG 3350 total).