7MPH

GRB2 SH2 Domain with Compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	291
Detector technology	PIXEL
Collection date	2020-08-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	61.885, 87.102, 136.413
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.830 - 2.000
R-factor	0.2331
Rwork	0.231
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cj1
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.320	47.320	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.095	0.032	3.289
Rmeas	0.103	0.035	3.565
Rpim	0.040	0.014	1.366
Total number of observations	336368	3888	24984
Number of reflections	50672	659	3702
<I/σ(I)>	9.8	40.7	0.6
Completeness [%]	100.0	99.5	100
Redundancy	6.6	5.9	6.7
CC(1/2)	0.999	0.999	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	12.4mg/mL GRB2 SH2 domain, 0.1mM Bis-Tris pH 5.5, 2M Ammonium Sulphate