7X3M

Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-08
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	49.066, 105.335, 75.436
Unit cell angles	90.00, 102.36, 90.00

Refinement procedure

Resolution	31.697 - 2.694
R-factor	0.1917
Rwork	0.190
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wqm
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]	60.380	60.380	2.840
High resolution limit [Å]	2.690	8.520	2.690
Rmerge	0.106	0.052	0.170
Rmeas	0.141	0.066	0.216
Rpim	0.092	0.040	0.132
Total number of observations	35235	1383	3152
Number of reflections	17327	612	1766
<I/σ(I)>	6.1	9.1	4.3
Completeness [%]	84.0	93.2	59.3
Redundancy	2	2.3	1.8
CC(1/2)	0.879	0.990	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	MES pH 6.0, Ammonium chloride, PEG 6000