5QU2

Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.00005
Spacegroup name	I 21 21 21
Unit cell lengths	50.650, 63.340, 99.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.890 - 1.040
R-factor	0.1679
Rwork	0.166
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.914
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.890	49.890	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.069	0.030	4.559
Rmeas	0.075	0.032	4.991
Total number of observations	445579
Number of reflections	67794	923	3679
<I/σ(I)>	9.61	45.59	0.32
Completeness [%]	90.5	97.9	67.1
Redundancy	6.57	6.431	5.909
CC(1/2)	0.999	0.999	0.225

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis-Tris/HCl pH 6.5, 2 M (NH4)2SO4