5E18

T. thermophilus transcription initiation complex having a YYY discriminator sequence and a nontemplate-strand length corresponding to TSS selection at position 8 (RPo-CCC-8)

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	CCD
Collection date	2014-11-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	185.917, 103.241, 298.404
Unit cell angles	90.00, 97.93, 90.00

Refinement procedure

Resolution	38.345 - 3.300
R-factor	0.2402
Rwork	0.238
R-free	0.28390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g7h
RMSD bond length	0.005
RMSD bond angle	0.771
Data reduction software	HKL-3000
Data scaling software	HKL-2000 (HKL3000)
Phasing software	MOLREP
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.360
High resolution limit [Å]	3.300	8.930	3.300
Rmerge	0.086	0.038	0.659
Rmeas	0.098	0.043	0.765
Rpim	0.047	0.021	0.380
Total number of observations	307176
Number of reflections	77809
<I/σ(I)>	8.4		1.56
Completeness [%]	91.2	99.3	76
Redundancy	3.9	3.9	3.5
CC(1/2)		0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	295	100 mM Tris-HCl, pH 8.4, 200 mM potassium chloride, 50 mM magnesium chloride, 9.5% PEG4000