9NZC

Crystal structure of AfNth1:Tg-DNA duplex complex in a pre-intermediate state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	107.329, 107.329, 119.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.290 - 3.500
R-factor	0.2388
Rwork	0.237
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.711
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.950	3.830
High resolution limit [Å]	3.500	3.500
Rmerge	0.097	1.936
Number of reflections	9283	2169
<I/σ(I)>	17.4	1.6
Completeness [%]	100.0	100
Redundancy	12.9
CC(1/2)	0.999	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	20-30% PEG8000, 100 mM imidazole/malonate, pH 4.5-5.5, 5 mM DTT, 10% glycerol