7WQM

Crystal structure of Aldo-keto reductase 1C3 complexed with compound 24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 1
Unit cell lengths	48.827, 49.692, 83.075
Unit cell angles	74.69, 74.58, 61.32

Refinement procedure

Resolution	31.768 - 2.130
R-factor	0.1735
Rwork	0.172
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dbu
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.040	79.040	2.240
High resolution limit [Å]	2.130	6.720	2.130
Rmerge	0.067	0.034	0.200
Rmeas	0.094	0.049	0.283
Rpim	0.067	0.034	0.200
Total number of observations	55827	1946	8252
Number of reflections	34379	1053	5099
<I/σ(I)>	3.2	4	2.6
Completeness [%]	93.6	89.8	94.7
Redundancy	1.6	1.8	1.6
CC(1/2)	0.986	0.993	0.855

Crystallization Conditions

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