9FM3

KlenTaq DNA polymerase in a ternary complex with primer/template and a selenophene-modified dUTP (SedUTP)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976260
Spacegroup name	P 31 2 1
Unit cell lengths	114.164, 114.164, 91.399
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.670 - 2.590
R-factor	0.1901
Rwork	0.187
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.568
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.420	5.470	2.750
High resolution limit [Å]	2.590	4.480	2.590
Rmeas	0.171	0.140	2.542
Number of reflections	38932	3643	6592
<I/σ(I)>	8.1
Completeness [%]	94.3		99.4
Redundancy	10.4
CC(1/2)	0.997	0.993	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	JBScreen Nuc-Pro HTS condition F12: 1M di-Sodium tartrate, 50 mM TRIS pH 7.5, 30 mM Magnesium chloride