9D71

Crystal structure of Human Prostaglandin reductase 1 (PTGR1) in complex with methotrexate (P1 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
Unit cell lengths	67.356, 67.806, 84.762
Unit cell angles	70.62, 87.04, 84.65

Refinement procedure

Resolution	48.190 - 2.000
R-factor	0.2144
Rwork	0.212
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.545
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]	48.190	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.046	0.628
Rmeas	0.054	0.738
Rpim	0.028	0.383
Total number of observations	309181	17196
Number of reflections	87261	4722
<I/σ(I)>	12.7	1.8
Completeness [%]	91.7
Redundancy	3.5	3.6
CC(1/2)	0.999	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus A1: 20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM Imidazole/MES, pH 6.5, 30 mM MgCl2 and 30 mM CaCl2. HosaA.00871.a.A2.PW39298 at 16.1 mg/mL. His tag removed with 3C protease. 2mM methotrexate added to the protein prior to crystallization. Plate 14264 well A1 drop 2, Puck: PSL0116, Cryo: Direct.