5QU3

Crystal Structure of domain swapped human Nck SH3.1, 1.01A, monoclinic

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	2018-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	29.453, 55.723, 39.924
Unit cell angles	90.00, 98.70, 90.00

Refinement procedure

Resolution	32.230 - 1.020
R-factor	0.1645
Rwork	0.163
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.636
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.230	32.230	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.049	0.027	3.718
Rmeas	0.054	0.030	4.264
Total number of observations	288226
Number of reflections	59526	750	3513
<I/σ(I)>	9.88	37.3	0.29
Completeness [%]	91.8	98.2	73.4
Redundancy	4.84	5.315	4.047
CC(1/2)	0.999	0.998	0.181

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Tris/HCl pH 8.0, 0.15 M NaCl, 8% PEG 8000