8AHH

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	61.897, 61.897, 180.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.539 - 2.037
Rwork	0.184
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bva
RMSD bond length	0.009
RMSD bond angle	1.531
Data reduction software	XDS (Fe5 5, 2021)
Data scaling software	Aimless (V0.7.7)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.589	2.173
High resolution limit [Å]	2.037	2.037
Rmerge	0.097	2.747
Rmeas	0.099	2.801
Rpim	0.019	0.542
Number of reflections	20091	1005
<I/σ(I)>	21.4	1.4
Completeness [%]	94.6	52.6
Redundancy	26	26.3
CC(1/2)	1.000	0.699

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