5E17

T. thermophilus transcription initiation complex having a RRR discriminator sequence and a nontemplate-strand length corresponding to TSS selection at position 7 (RPo-GGG-7)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918
Spacegroup name	C 1 2 1
Unit cell lengths	183.007, 103.566, 294.935
Unit cell angles	90.00, 99.20, 90.00

Refinement procedure

Resolution	39.817 - 3.200
R-factor	0.2171
Rwork	0.215
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g7h
RMSD bond length	0.005
RMSD bond angle	0.825
Data reduction software	HKL-2000 (HKL2000)
Data scaling software	SCALEPACK (HKL2000)
Phasing software	MOLREP
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.260
High resolution limit [Å]	3.200	8.660	3.200
Rmerge	0.185	0.067	0.863
Total number of observations	297050
Number of reflections	85564
<I/σ(I)>	4.3
Completeness [%]	93.7	100	91.1
Redundancy	3.5	3.7	3.3

Crystallization Conditions

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