7W1X

Crystal structure of AKR4C16 bound with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-10-08
Detector	BRUKER PHOTON 100
Wavelength(s)	1.34138
Spacegroup name	P 1 21 1
Unit cell lengths	50.716, 81.782, 68.741
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	34.880 - 1.900
R-factor	0.2036
Rwork	0.201
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h7u
RMSD bond length	0.007
RMSD bond angle	1.506
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.880	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.099	0.448
Number of reflections	42954	1965
<I/σ(I)>	11.58	2.39
Completeness [%]	99.9
Redundancy	6.96
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		297	30 % PEG 4000, 0.2 M MgCl2, 0.1 M Tris pH 8.5,