7MP3

Grb7-SH2 domain in complex with bicyclic peptide B8

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	PIXEL
Collection date	2019-11-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.95373
Spacegroup name	P 1
Unit cell lengths	42.156, 53.122, 54.809
Unit cell angles	103.98, 102.00, 100.05

Refinement procedure

Resolution	51.330 - 2.550
R-factor	0.223
Rwork	0.221
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eeq
RMSD bond length	0.002
RMSD bond angle	0.497
Data reduction software	DIALS (2021)
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (13.07.2020)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.500	2.640
High resolution limit [Å]	2.550	2.550
Rmerge	0.139	0.781
Rpim	0.086	0.434
Number of reflections	14036	1408
<I/σ(I)>	4.94	1.28
Completeness [%]	98.2	97.6
Redundancy	4.2
CC(1/2)	0.912	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M NaCl, 0.1M BIS TRIS pH 6.6, 16% PEG3350