7X3O

Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07054

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	64.755, 58.906, 95.992
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	38.555 - 2.001
R-factor	0.2001
Rwork	0.198
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wqm
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.690	53.690	2.110
High resolution limit [Å]	2.000	6.330	2.000
Rmerge	0.139	0.057	0.531
Rmeas	0.181	0.071	0.700
Rpim	0.114	0.041	0.451
Total number of observations	47813	2428	5834
Number of reflections	27696	1080	3843
<I/σ(I)>	4.5	6.4	2.9
Completeness [%]	56.8	67.1	54.2
Redundancy	1.7	2.2	1.5
CC(1/2)	0.750	0.992	0.252

Crystallization Conditions

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