8BDU

H33 variant of DoBi scaffold based on PIH1D1 N-terminal domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976260
Spacegroup name	I 41 2 2
Unit cell lengths	123.131, 123.131, 190.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 2.471
R-factor	0.223
Rwork	0.219
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7avc
RMSD bond length	0.009
RMSD bond angle	1.755
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	2.710
High resolution limit [Å]	2.470	2.470
Rmerge	0.126	3.429
Rmeas	0.136	3.846
Rpim	0.036	1.216
Number of reflections	18374	919
<I/σ(I)>	14.8	0.8
Completeness [%]	69.0	14.8
Redundancy	12.6	12.6
CC(1/2)	0.999	0.224

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	1 M (NH4)2SO4 1% (w/v) PEG3350 0.1 M Bis-Tris