9MDF

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

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 21 1
Unit cell lengths	84.822, 94.720, 87.332
Unit cell angles	90.00, 94.88, 90.00

Refinement procedure

Resolution	47.360 - 2.100
R-factor	0.2016
Rwork	0.200
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.557
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]	49.590	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.202	1.323
Rmeas	0.222	1.444
Rpim	0.090	0.574
Total number of observations	488196	28931
Number of reflections	80333	4594
<I/σ(I)>	8.7	2.1
Completeness [%]	99.9
Redundancy	6.1	6.3
CC(1/2)	0.991	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley C9: 25% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 100 mM sodium acetate. HosaA.00871.a.A2.PW39298 at 16.1 mg/mL. His tag cleaved with 3C protease. 2mM NADP+ and 2mM indomethacin addied prior to crystallization, plate 14493 well C9 drop 2 , Puck: PSL1906, Cryo: 50% crystallant + 50% PEG 3350 (37.5% PEG 3350 total).