8DH5

T7 RNA polymerase elongation complex with unnatural base dPa-ATP mismatch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	78.544, 86.305, 201.199
Unit cell angles	89.79, 85.39, 69.49

Refinement procedure

Resolution	47.430 - 2.850
R-factor	0.2341
Rwork	0.234
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dh0
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.19)
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.430	47.430	2.880
High resolution limit [Å]	2.830	15.500	2.830
Rmerge	0.118	0.027	1.789
Rmeas	0.139	0.032	2.149
Rpim	0.073	0.017	1.169
Total number of observations	408951	2457	19213
Number of reflections	115889	679	5736
<I/σ(I)>	6.1	28.1	0.5
Completeness [%]	98.5	95.8	98
Redundancy	3.5	3.6	3.3
CC(1/2)	0.997	0.998	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	298	10% PEG 8000, 8% glycerol, 5 mM B-mercaptoethanol, 100 mM Tris pH 8.1