5W6K

Structure of mutant Taq Polymerase incorporating unnatural base pairs Z:P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 31 2 1
Unit cell lengths	109.306, 109.306, 90.871
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.978 - 2.339
R-factor	0.2265
Rwork	0.224
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rtv
RMSD bond length	0.003
RMSD bond angle	0.590
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.978	100.000	2.390
High resolution limit [Å]	2.339	6.380	2.350
Rmerge	0.112	0.113	0.399
Rmeas	0.122	0.121	0.463
Rpim	0.046	0.044	0.228
Number of reflections	26672	1435	1287
<I/σ(I)>	12.2
Completeness [%]	99.3	98.6	96.5
Redundancy	6.1	7.2	3.5
CC(1/2)		0.982	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.16	19 % PEG 4000, 0.2 M ammonium acetate, 0.01 M magnesium acetate, 0.05 M sodium cacodylate pH 6.5