7F7L

Crystal structure of AKR4C17 bound with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-01-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97892
Spacegroup name	P 61 2 2
Unit cell lengths	77.426, 77.426, 452.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.820 - 2.250
R-factor	0.1834
Rwork	0.181
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h7u
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.330
High resolution limit [Å]	2.250	4.840	2.250
Rmerge	0.081	0.042	0.451
Rmeas	0.085	0.044	0.472
Rpim	0.025	0.013	0.134
Number of reflections	63743	4400	3405
<I/σ(I)>	8.7
Completeness [%]	92.0	99.7	88
Redundancy	10.3	11.3	9.8
CC(1/2)		0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	2.0 M Ammonium sulfate, 0.1 M MES pH 6.5 and 0.01 M CoCl2