6SHG

Diffraction data for RoAb13 crystal co-crystallised with PIYDIN and its RoAb13 structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	76.607, 76.607, 270.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.515 - 3.351
R-factor	0.26335306129
Rwork	0.261
R-free	0.31158
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2s
RMSD bond length	0.015
RMSD bond angle	1.618
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.699	3.382
High resolution limit [Å]	3.093	3.094
Number of reflections	11130	557
<I/σ(I)>	18.5	1.5
Completeness [%]	92.8	74.2
Redundancy	24.5
CC(1/2)	0.999	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	10 mg/ml protein, 20 mM HEPES pH 7.0, 0.1 M sodium chloride, 660 uM PIYDIN peptide, 1.8 M ammonium sulfate