9GIS

BFL1 covalently bound to inhibitor compound 17

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	P 1 21 1
Unit cell lengths	43.370, 42.940, 80.990
Unit cell angles	90.00, 100.12, 90.00

Refinement procedure

Resolution	26.580 - 1.387
R-factor	0.2343
Rwork	0.233
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.000
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE (Jan 10, 2022 (BUILT 20220820))
Phasing software	PHASER (CCP4 8.0.004)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.864	1.522
High resolution limit [Å]	1.387	1.387
Rmerge	0.088	0.842
Rmeas	0.108	1.028
Rpim	0.062	0.581
Number of reflections	37407	1872
<I/σ(I)>	9.1	1.6
Completeness [%]	62.7	13
Redundancy	2.9	2.9
CC(1/2)	0.997	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.93	293	Protein:ligand complex at ~4mg/ml in 20 mM HEPES pH 7.5, 150 mM NaCl, 5% glycerol, 2 mM TCEP, 1%DMSO. 150nL mixed with 150nL of well solution, 0.1M PCPT* pH 7.93, Na3 Citrate 0.60 M. *PCPT = Sodium propionate, sodium cacodylate trihydrate, bis-tris propane buffer system. Using STPLabtech Mosquito.