8AHG

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	2021-09-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	61.822, 61.822, 180.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.496 - 1.885
Rwork	0.178
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bva
RMSD bond length	0.008
RMSD bond angle	1.539
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (V0.7.7)
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.496	1.952
High resolution limit [Å]	1.885	1.885
Rmerge	0.090	3.058
Rmeas	0.092	3.115
Rpim	0.018	0.588
Number of reflections	27812	1390
<I/σ(I)>	22.7	1
Completeness [%]	95.3	50.6
Redundancy	26.4	27.2
CC(1/2)	1.000	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.8M Na/K tartrate 0.1M Tris pH 8.5