7T1L

Crystal structure of a superbinder Fes SH2 domain (sFesS) in complex with a high affinity phosphopeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	48.240, 60.660, 61.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.320 - 1.350
R-factor	0.1655
Rwork	0.164
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bkb
RMSD bond length	0.009
RMSD bond angle	1.166
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.320	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.062	0.758
Number of reflections	45098	2269
<I/σ(I)>	12
Completeness [%]	99.4	98.6
Redundancy	6.4	6.6
CC(1/2)	0.998	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.3 M Sodium Citrate Tribasic Dihydrate and 100 mM Bis-Tris Propane (pH=8.5)