5W3R

SH2B1 SH2 Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	29.010, 52.750, 60.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.365 - 1.386
R-factor	0.1455
Rwork	0.144
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Solved using a previous poor-resolution unpublished structure which in turn was solved using 2HDV as a model
RMSD bond length	0.008
RMSD bond angle	0.975
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.750	52.750	1.460
High resolution limit [Å]	1.386	4.380	1.390
Rmerge		0.067	0.325
Rmeas	0.091	0.074	0.356
Rpim	0.035	0.029	0.143
Total number of observations	127670
Number of reflections	19492
<I/σ(I)>	14.2	7	2.3
Completeness [%]	99.5	99.4	98.1
Redundancy	6.5	6.2	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	PEG 3350, potassium sulfate, phenol