9Y1K

S180R human DNA polymerase beta, Ternary complex dC:dGmpCpp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	50.617, 80.059, 55.529
Unit cell angles	90.00, 107.46, 90.00

Refinement procedure

Resolution	44.180 - 1.700
R-factor	0.1777
Rwork	0.173
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	iMOSFLM (7.4.0)
Data scaling software	Aimless (0.7.15)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.177	1.918
Rmeas	0.198	2.161
Rpim	0.087	0.980
Number of reflections	88705	2445
<I/σ(I)>	6.3	1
Completeness [%]	99.9	99.9
Redundancy	5	4.8
CC(1/2)	0.890	0.068

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	13-16% PEG 3350, 150-300 mM sodium acetate, 50 mM HEPES, 1 mM TECP 250uM protein with 300 uM DNA assembly mixed 1:1 with reagent