8D7F

FlvF from Aspergillus flavus in complex with Bis-Tris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	90.650, 194.999, 101.370
Unit cell angles	90.00, 106.19, 90.00

Refinement procedure

Resolution	97.350 - 2.620
R-factor	0.2091
Rwork	0.208
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2 model 1c37a
RMSD bond length	0.006
RMSD bond angle	1.169
Data reduction software	MOSFLM (7.4.0)
Data scaling software	Aimless
Phasing software	PHASER (1.20.1-4487-000)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.350	2.720
High resolution limit [Å]	2.620	2.620
Rmerge	0.093	0.479
Rpim	0.032	0.096
Number of reflections	99760	9657
<I/σ(I)>	18.7	9.4
Completeness [%]	98.9	95.8
Redundancy	2
CC(1/2)	0.983	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	200 mM magnesium chloride hexahydrate, 100 mM Bis-Tris pH 6.5, 25% PEG 3350, 10 mM yttrium(III) chloride hexahydrate