5QU7

Crystal Structure of swapped human Nck SH3.1 domain, 1.3A, orthorhombic form III

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	P 21 21 21
Unit cell lengths	40.070, 48.870, 55.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.590 - 1.270
R-factor	0.1738
Rwork	0.171
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.521
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]	36.590	36.590	1.300
High resolution limit [Å]	1.270	5.680	1.270
Rmerge	0.069	0.056	3.425
Rmeas	0.075	0.062	4.169
Total number of observations	178907
Number of reflections	28241	393	1521
<I/σ(I)>	9.49	27.37	0.25
Completeness [%]	96.5	99.5	72.1
Redundancy	6.34	5.939	2.947
CC(1/2)	0.996	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	8% tacsimate pH 5, 20% PEG 3350