8AHF

PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	109.315, 109.315, 135.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.170 - 2.271
Rwork	0.177
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3beo
RMSD bond length	0.012
RMSD bond angle	1.639
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (V0.7.7)
Phasing software	REFMAC (5)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.170	2.353
High resolution limit [Å]	2.271	2.271
Rmerge	0.201	3.536
Number of reflections	36587	1828
<I/σ(I)>	14.6	1.2
Completeness [%]	95.7	52.8
Redundancy	26.8	27.7
CC(1/2)	0.999	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	0.2 M Ammonium sulfate 50 mM BIS-TRIS pH 5.6 28% PEG 3350