5U1Q

Grb7-SH2 with bicyclic peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	122.180, 47.090, 94.610
Unit cell angles	90.00, 97.49, 90.00

Refinement procedure

Resolution	39.671 - 2.100
R-factor	0.1898
Rwork	0.187
R-free	0.24350
RMSD bond length	0.005
RMSD bond angle	0.813
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.671
High resolution limit [Å]	2.100
Number of reflections	30704
<I/σ(I)>	9.7
Completeness [%]	97.7
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 6000, MES, CaCl2