8RRJ

The structural basis of aldo-keto reductase 1C3 inhibition by 17alpha-picolyl and 17(E)-picolinylidene androstane derivatives

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-25
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54187
Spacegroup name	P 1
Unit cell lengths	41.170, 53.520, 75.620
Unit cell angles	77.71, 85.61, 76.06

Refinement procedure

Resolution	46.490 - 1.700
R-factor	0.1869
Rwork	0.186
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.733
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.490	46.490	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.084	0.043	0.832
Rmeas	0.099	0.049	1.103
Number of reflections	55988	738	4900
<I/σ(I)>	8.7	27.76	1.01
Completeness [%]	83.1	97.9	98.1
Redundancy	3.34	4.305	1.858
CC(1/2)	0.996	0.997	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.1 M MES/imidazole pH 6.5, 0.03 M of each halide (sodium fluoride, sodium bromide and sodium iodide)