8XR4

Crystal structure of AKRtyl-NADP(H) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97862
Spacegroup name	P 2 21 21
Unit cell lengths	82.875, 197.643, 199.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.980 - 1.940
R-factor	0.1722
Rwork	0.171
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.001
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.980	1.970
High resolution limit [Å]	1.940	1.940
Number of reflections	242437	11892
<I/σ(I)>	9.6	2.1
Completeness [%]	100.0
Redundancy	12.1
CC(1/2)	0.996	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	18% PEG3350, 0.1 M Sodium citrate, pH 5.5