7WQS

Crystal structure of Aldo-keto reductase 1C3 complexed with compound 25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	P 1
Unit cell lengths	48.949, 49.428, 83.269
Unit cell angles	74.66, 74.35, 61.69

Refinement procedure

Resolution	19.929 - 2.070
R-factor	0.1697
Rwork	0.168
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wqm
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.930	19.930	2.130
High resolution limit [Å]	2.070	9.020	2.070
Rmerge	0.017	0.016	0.031
Rmeas	0.023	0.022	0.042
Rpim	0.015	0.015	0.028
Total number of observations	75927	870	5890
Number of reflections	36183	406	2844
<I/σ(I)>	18.4	25	13
Completeness [%]	90.9	82.7	91.7
Redundancy	2.1	2.1	2.1
CC(1/2)	0.998	0.999	0.997

Crystallization Conditions

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