5QU8

Crystal Structure of symmetric swapped human Nck SH3.1 domain, 0.93A, orthorhombic form IV

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	2020-01-24
Detector	PSI PILATUS 6M
Wavelength(s)	1.00005
Spacegroup name	P 21 21 2
Unit cell lengths	40.100, 55.170, 27.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.600 - 0.930
R-factor	0.1506
Rwork	0.149
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.842
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]	27.600	27.600	1.060
High resolution limit [Å]	0.930	4.160	0.930
Rmerge	0.065	0.032	14.779
Rmeas	0.072	0.035	17.331
Total number of observations	196914
Number of reflections	36162	538	8332
<I/σ(I)>	6.8	30.93	0.17
Completeness [%]	88.1	99.1	63.6
Redundancy	5.45	5.848	3.539
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	60% tacsimate pH 7.0