8T7F

Structure of the S1 variant of Fab F1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	80.757, 189.456, 216.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.730 - 3.500
R-factor	0.2457
Rwork	0.243
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dvn
RMSD bond length	0.005
RMSD bond angle	0.996
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.040	3.640
High resolution limit [Å]	3.500	3.500
Rmerge	0.178	1.001
Rmeas	0.193
Rpim	0.074	0.411
Number of reflections	40200	4729
<I/σ(I)>	7.9	2.1
Completeness [%]	93.1	99
Redundancy	6.7	6.7
CC(1/2)	0.997	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20% PEG3350, 200 mM ammonium sulfate, 100 mM Bis-Tris HCl, pH 6.5