8TFF

PorX with BeF3 phosphate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	P 21 21 21
Unit cell lengths	84.320, 97.518, 131.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.340
R-factor	0.16842
Rwork	0.165
R-free	0.23098
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.378
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.340	6.350	2.340
Rmerge	0.108	0.054	0.422
Rmeas	0.118	0.059	0.460
Rpim	0.046	0.024	0.182
Total number of observations	304993
Number of reflections	46485	2528	2286
<I/σ(I)>	5.5
Completeness [%]	100.0	100	100
Redundancy	6.6	6.2	6.3
CC(1/2)	0.985	0.996	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.5, 14.4% polyethylene glycol 8000, 20% glycerol, 0.166 mM beryllium sulphate, 1.162 mM Sodium fluoride and 0.083 mM Manganese chloride