6AQB

Structure of the SH3 domain of MLK3 bound to peptide generated from phage display

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.078185
Spacegroup name	C 1 2 1
Unit cell lengths	80.510, 45.740, 49.660
Unit cell angles	90.00, 120.88, 90.00

Refinement procedure

Resolution	42.620 - 1.500
R-factor	0.18938
Rwork	0.187
R-free	0.22761
RMSD bond length	0.022
RMSD bond angle	2.202
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.620	1.590
High resolution limit [Å]	1.500	1.500
Number of reflections	44942	6942
<I/σ(I)>	9.94	1.63
Completeness [%]	90.9	86.9
Redundancy	1.8	1.83
CC(1/2)		0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M NaH2PO4 0.1 M KH2PO4 0.1 M MES pH 6.5 1.5 M NaCl