9D6Y

Crystal structure of Apo Human Prostaglandin reductase 1 (PTGR1) (Orthorhombic C 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	C 2 2 21
Unit cell lengths	92.707, 98.747, 177.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.850 - 2.350
R-factor	0.2015
Rwork	0.199
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.602
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]	44.850	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.114	1.245
Rmeas	0.121	1.311
Rpim	0.038	0.406
Total number of observations	339917	33584
Number of reflections	34288	3303
<I/σ(I)>	12.4	1.9
Completeness [%]	99.9
Redundancy	9.9	10.2
CC(1/2)	0.998	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley B3: 30% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 400 mM Sodium chloride. HosaA.00871.a.A2.PW39298 at 16.1 mg/mL. His tag cleaved with 3C protease. Plate 14264 well B3 Drop 1, Puck: PSL0114, Cryo: Direct.