8JWN

Crystal structure of AKRtyl-NADPH complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 2 21 21
Unit cell lengths	83.127, 198.732, 200.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.710 - 2.250
R-factor	0.1702
Rwork	0.168
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.145
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.126	0.985
Number of reflections	156015	7714
<I/σ(I)>	17.14	2
Completeness [%]	100.0
Redundancy	12.1
CC(1/2)	0.983	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	18% PEG 3350, 0.1 M Sodium citrate