7X3L

Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07044

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)	0.9791
Spacegroup name	P 1
Unit cell lengths	48.750, 49.495, 83.460
Unit cell angles	74.98, 74.06, 61.45

Refinement procedure

Resolution	32.026 - 1.860
R-factor	0.1712
Rwork	0.169
R-free	0.21140
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]	42.980	42.980	1.910
High resolution limit [Å]	1.860	8.320	1.860
Rmerge	0.107	0.072	0.214
Rmeas	0.146	0.098	0.289
Rpim	0.098	0.067	0.193
Total number of observations		1251	6971
Number of reflections	93993	595	3736
<I/σ(I)>	9.3	12.8	4.7
Completeness [%]	96.7	98	93.1
Redundancy	2	2.1	1.9
CC(1/2)	0.959	0.966	0.832

Crystallization Conditions

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