9VTE

Crystal structure of AphF bound with DMASPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	36.130, 94.530, 87.780
Unit cell angles	90.00, 92.52, 90.00

Refinement procedure

Resolution	43.850 - 2.760
R-factor	0.247
Rwork	0.241
R-free	0.29850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.004
RMSD bond angle	0.688
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.850	2.859
High resolution limit [Å]	2.760	2.760
Number of reflections	15228	1495
<I/σ(I)>	5.59
Completeness [%]	99.9
Redundancy	64
CC(1/2)	0.937	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	magnesium chloride, Bis-Tris, PEG3350