8RB6

Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A

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	2022-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	41.343, 93.191, 83.008
Unit cell angles	90.00, 95.09, 90.00

Refinement procedure

Resolution	61.850 - 2.000
R-factor	0.1917
Rwork	0.190
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f2u
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.850	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.100	0.602
Rmeas	0.108	0.652
Rpim	0.041	0.247
Total number of observations	296998	21558
Number of reflections	42384	3131
<I/σ(I)>	9	3
Completeness [%]	100.0
Redundancy	7	6.9
CC(1/2)	0.997	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	279	0.1 M MESH, 25% PEG3350