7WQR

Crystal structure of Aldo-keto reductase 1C3 complexed with compound 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 1
Unit cell lengths	40.091, 52.741, 77.197
Unit cell angles	77.49, 86.80, 77.85

Refinement procedure

Resolution	29.717 - 2.124
R-factor	0.224
Rwork	0.221
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wqm
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.670	46.670	2.240
High resolution limit [Å]	2.120	6.720	2.120
Rmerge	0.076	0.023	0.236
Rmeas	0.107	0.033	0.333
Rpim	0.076	0.023	0.236
Total number of observations	49609	1903	7044
Number of reflections	29182	1021	4129
<I/σ(I)>	4.3	6.6	2.3
Completeness [%]	85.8	95.2	83.3
Redundancy	1.7	1.9	1.7
CC(1/2)	0.828	0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	MES pH 6.0, Ammonium chloride, PEG 6000