8I0C

Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703

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	2021-12-02
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97914
Spacegroup name	P 1
Unit cell lengths	49.209, 49.921, 83.843
Unit cell angles	74.54, 74.12, 61.65

Refinement procedure

Resolution	32.169 - 2.330
R-factor	0.1858
Rwork	0.182
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.360	2.390
High resolution limit [Å]	2.330	2.330
Number of reflections	27445	1999
<I/σ(I)>	6.4
Completeness [%]	96.3
Redundancy	1.9
CC(1/2)	0.940	0.709

Crystallization Conditions

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