9SWH

Crystal structure of aldo-keto reductase 1C3 (AKR1C3) in complex with NADP+ and Myxoglucamide A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033202
Spacegroup name	P 1
Unit cell lengths	41.585, 52.932, 76.088
Unit cell angles	77.23, 85.03, 73.60

Refinement procedure

Resolution	49.690 - 1.990
R-factor	0.2386
Rwork	0.236
R-free	0.28650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.796
Data reduction software	XDS (V2.8.3)
Data scaling software	Aimless (V0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (V1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.180	2.099
High resolution limit [Å]	1.859	1.859
Rmerge	0.208	0.835
Rmeas	0.243	1.018
Rpim	0.125	0.570
Total number of observations		4432
Number of reflections	28691	1407
<I/σ(I)>	5.4	1.8
Completeness [%]	55.1
Redundancy	3.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	29.091 %w/v PEG3350 0.2 M sodium acetate