9D6W

Crystal structure of Apo Human Prostaglandin reductase 1 (PTGR1) (Monoclinic 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	2024-08-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	91.472, 82.869, 98.512
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	49.260 - 2.100
R-factor	0.2102
Rwork	0.209
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.628
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5421)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.260	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.099	0.838
Rmeas	0.108	0.913
Rpim	0.042	0.358
Total number of observations	584079	29289
Number of reflections	85808	4559
<I/σ(I)>	10.8	2.2
Completeness [%]	99.7
Redundancy	6.8	6.4
CC(1/2)	0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Index D11: 28% w/v Polyethylene glycol monomethyl ether 2,000, 0.1 M BIS-TRIS pH 6.5. HosaA.00871.a.A2.PW39293 at 24.7 mg/mL. plate 14261 well D11 Drop 1, Puck: PSL0106, Cryo: 80% crystallant + 20% PEG 200.