8ASZ

PotF with mutations S87Y and A182D in complex with Agmatine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	37.260, 79.070, 113.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.330 - 1.280
R-factor	0.1801
Rwork	0.179
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a99
RMSD bond length	0.015
RMSD bond angle	1.385
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.330	1.330
High resolution limit [Å]	1.280	1.280
Rmerge	0.065	2.904
Rmeas	0.070	3.118
Rpim	0.026	1.122
Number of reflections	86290	8427
<I/σ(I)>	14.6	0.6
Completeness [%]	99.0	98
Redundancy	7.3	7.4
CC(1/2)	1.000	0.280

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.17 M AmAcetate, 0.085 M NaAcetate pH 4.6, 30% PEG 4000, 15% Glycerol