8XR2

Crystal structure of AKRtyl-apo1

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	2023-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97862
Spacegroup name	P 43
Unit cell lengths	110.780, 110.780, 561.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.670 - 2.390
R-factor	0.2237
Rwork	0.222
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.030
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]	49.670	2.430
High resolution limit [Å]	2.390	2.390
Rmerge	0.192	0.711
Rpim	0.057	0.287
Number of reflections	265114	13176
<I/σ(I)>	9.6	4.1
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.992	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	50 % v/v MPD, 0.1 M Imidazole, pH 7.0