9MDH

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

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	2024-11-16
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	92.535, 98.675, 181.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.610 - 2.300
R-factor	0.2026
Rwork	0.201
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.623
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5519)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.610	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.097	1.576
Rmeas	0.101	1.639
Rpim	0.028	0.446
Total number of observations	985456	60990
Number of reflections	74640	4564
<I/σ(I)>	15.6	1.8
Completeness [%]	100.0
Redundancy	13.2	13.4
CC(1/2)	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley C1: 25% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 200 mM ammonium sulfate. HosaA.00871.a.A2.PW39298 at 16.1 mg/mL. His tag cleaved with 3C protease. 2mM NADP+ addied prior to crystallization and crystals were soaked for 24 hours in 5mM IMN in crystallant, plate 14493 well C1 drop 1 , Puck: PSL1004, Cryo: 80% crystallant + 20% PEG 200.