9D6X

Crystal structure of Human Prostaglandin reductase 1 (PTGR1) in complex with methotrexate (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	90.273, 83.863, 98.674
Unit cell angles	90.00, 90.34, 90.00

Refinement procedure

Resolution	45.140 - 1.950
R-factor	0.1853
Rwork	0.184
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.721
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]	45.140	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.115	1.070
Rmeas	0.125	1.160
Rpim	0.048	0.445
Total number of observations	727429	34597
Number of reflections	105715	5140
<I/σ(I)>	9.6	1.9
Completeness [%]	98.7
Redundancy	6.9	6.7
CC(1/2)	0.995	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley A12: 35% (w/v) PEG 3350, 100 mM Hepes free acid/ Sodium hydroxide pH 7.5, 10% (v/v) 2-Propanol. HosaA.00871.a.A2.PW39293 at 24.7 mg/mL. 2mM methotrexate added to the protein prior to crystallization. Plate 14259 well A12 drop 2, Puck: PSL0103, Cryo: Direct.