9IF9

Crystal structure of the Pellino 1 FHA domain in complex with a MDC1-TQxF phosphopeptide.

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	2023-08-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.853, 75.087, 165.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.340 - 2.550
R-factor	0.2108
Rwork	0.211
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.017
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.7.9)
Phasing software	PHENIX (1.21.2-5419)
Refinement software	PHENIX (1.21.2-5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.350	68.350	2.770
High resolution limit [Å]	2.550	8.080	2.550
Rmerge	0.215	0.060	1.682
Rmeas	0.224	0.063	1.803
Rpim	0.062	0.019	0.626
Number of reflections	15881	794	794
<I/σ(I)>	8.9	21.1	1.3
Completeness [%]	91.9	99.9	63.1
Redundancy	12.9	11.5	8.3
CC(1/2)	0.997	0.999	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.1M Tris pH 8.0, 1.5M Ammonium sulphate, 20% (w/v) PEG400