7UBS

Pfs230 D1 domain in complex with 230AS-26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	46.880, 205.510, 93.860
Unit cell angles	90.00, 103.01, 90.00

Refinement procedure

Resolution	19.980 - 2.500
R-factor	0.2115
Rwork	0.209
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jum
RMSD bond length	0.005
RMSD bond angle	0.748
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.980	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.090
Number of reflections	58689	4381
<I/σ(I)>	10.81
Completeness [%]	98.5
Redundancy	2.5
CC(1/2)	0.990	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M ammonium sulfate, 20% PEG 3350