9FFD

STRUCTURE OF ALDO-KETO REDUCTASE 1C3 (AKR1C3) IN COMPLEX WITH AN INHIBITOR MEDS765

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	46.228, 48.791, 83.314
Unit cell angles	74.12, 85.35, 69.60

Refinement procedure

Resolution	34.510 - 1.750
R-factor	0.1626
Rwork	0.161
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.043	0.280
Rmeas	0.051	0.334
Rpim	0.027	0.178
Total number of observations	233261	10987
Number of reflections	64261	3222
<I/σ(I)>	12.4	3.4
Completeness [%]	97.0
Redundancy	3.6	3.4
CC(1/2)	0.996	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	279	0.1 M MES, 24% PEG3350, PH 6.0