9JRP

Crystal structure of Aldo-keto reductase 1C3 complexed with compound VS-9

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	48.607, 49.710, 83.518
Unit cell angles	74.76, 74.97, 61.89

Refinement procedure

Resolution	24.820 - 1.490
R-factor	0.1548
Rwork	0.154
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.596
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.250	1.570
High resolution limit [Å]	1.490	1.490
Rmerge	0.041	0.240
Rmeas	0.057	0.337
Rpim	0.040	0.236
Total number of observations	186496	27066
Number of reflections	101232	14628
<I/σ(I)>	5.5	2.4
Completeness [%]	93.6
Redundancy	1.8	1.9
CC(1/2)	0.996	0.879

Crystallization Conditions

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