5QU4

Crystal Structure of swapped human Nck SH3.1 domain, 1.05A, orthorhombic form I

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	2018-04-10
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.213, 57.482, 85.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 1.050
R-factor	0.1549
Rwork	0.153
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.186
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.730	47.730	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.064	0.040	4.337
Rmeas	0.069	0.043	4.738
Total number of observations	815521
Number of reflections	120355	1523	8782
<I/σ(I)>	9.38	36.74	0.32
Completeness [%]	100.0	99.7	99.9
Redundancy	6.78	6.703	6.195
CC(1/2)	0.998	0.994	0.176

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M KSCN, 30% PEG-MME 2000